GENERAL INFO

Title: 000049532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -884.829638491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5112 0.7182 -0.0490 2.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0664 -126.1825 -134.5508 -1.8145 4.9808 -2.8461

JOB |

Energies

Energy Value Units
SCF Done: -884.829601591 Eh
Zero-point correction 0.392943 Eh
Thermal correction to Energy 0.412185 Eh
Thermal correction to Enthalpy 0.413129 Eh
Thermal correction to Gibbs Free Energy 0.344325 Eh
Sum of electronic and zero-point Energies -884.436659 Eh
Sum of electronic and thermal Energies -884.417416 Eh
Sum of electronic and thermal Enthalpies -884.416472 Eh
Sum of electronic and thermal Free Energies -884.485277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4287 -0.9609 -0.0158 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4608 -125.3402 -134.9967 2.2929 -4.6077 -2.5057

Report data Creative Commons License
This HTML file Creative Commons License