GENERAL INFO

Title: 000042117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -768.236356982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4393 0.1816 1.1202 3.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4422 -108.3494 -107.3135 -5.2311 1.6532 3.7071

JOB |

Energies

Energy Value Units
SCF Done: -768.236310676 Eh
Zero-point correction 0.325554 Eh
Thermal correction to Energy 0.344394 Eh
Thermal correction to Enthalpy 0.345339 Eh
Thermal correction to Gibbs Free Energy 0.275501 Eh
Sum of electronic and zero-point Energies -767.910757 Eh
Sum of electronic and thermal Energies -767.891916 Eh
Sum of electronic and thermal Enthalpies -767.890972 Eh
Sum of electronic and thermal Free Energies -767.960810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5044 0.3087 -0.8623 3.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2114 -107.4744 -108.4544 4.6220 1.3725 -4.0890

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