GENERAL INFO

Title: 000017759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -654.046356169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4265 -2.1407 -2.3654 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3704 -100.6555 -100.1616 2.0914 -0.7522 -9.1679

JOB |

Energies

Energy Value Units
SCF Done: -654.046300179 Eh
Zero-point correction 0.307117 Eh
Thermal correction to Energy 0.324576 Eh
Thermal correction to Enthalpy 0.325520 Eh
Thermal correction to Gibbs Free Energy 0.260602 Eh
Sum of electronic and zero-point Energies -653.739183 Eh
Sum of electronic and thermal Energies -653.721724 Eh
Sum of electronic and thermal Enthalpies -653.720780 Eh
Sum of electronic and thermal Free Energies -653.785698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2240 -1.9897 -2.5206 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6837 -98.7525 -101.6701 3.1927 0.6365 -9.0082

JOB |

Energies

Energy Value Units
SCF Done: -654.046300179 Eh
Zero-point correction 0.307117 Eh
Thermal correction to Energy 0.324576 Eh
Thermal correction to Enthalpy 0.325520 Eh
Thermal correction to Gibbs Free Energy 0.260602 Eh
Sum of electronic and zero-point Energies -653.739183 Eh
Sum of electronic and thermal Energies -653.721724 Eh
Sum of electronic and thermal Enthalpies -653.720780 Eh
Sum of electronic and thermal Free Energies -653.785698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2240 -1.9897 -2.5206 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6837 -98.7525 -101.6701 3.1927 0.6365 -9.0082

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