GENERAL INFO

Title: 000124500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -730.166272915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4365 0.3453 -1.1143 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6444 -102.0404 -113.3312 -1.1104 -6.3501 7.3709

JOB |

Energies

Energy Value Units
SCF Done: -730.166269365 Eh
Zero-point correction 0.322951 Eh
Thermal correction to Energy 0.339898 Eh
Thermal correction to Enthalpy 0.340842 Eh
Thermal correction to Gibbs Free Energy 0.277227 Eh
Sum of electronic and zero-point Energies -729.843318 Eh
Sum of electronic and thermal Energies -729.826372 Eh
Sum of electronic and thermal Enthalpies -729.825427 Eh
Sum of electronic and thermal Free Energies -729.889042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4546 -0.2487 1.1162 1.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3619 -102.0142 -113.5159 0.9164 6.7558 6.8359

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