GENERAL INFO

Title: 000021346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -652.907080593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6856 1.3373 -0.1737 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7822 -81.7072 -99.5888 -9.1943 1.2380 0.6603

JOB |

Energies

Energy Value Units
SCF Done: -652.907079266 Eh
Zero-point correction 0.291950 Eh
Thermal correction to Energy 0.305646 Eh
Thermal correction to Enthalpy 0.306590 Eh
Thermal correction to Gibbs Free Energy 0.250740 Eh
Sum of electronic and zero-point Energies -652.615129 Eh
Sum of electronic and thermal Energies -652.601434 Eh
Sum of electronic and thermal Enthalpies -652.600489 Eh
Sum of electronic and thermal Free Energies -652.656339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7782 1.1909 0.5145 1.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1588 -83.9257 -98.8110 9.3622 3.8676 3.6466

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