GENERAL INFO

Title: 000058653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 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: -725.878002403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8899 1.8678 -0.1540 2.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6609 -69.1390 -99.1460 8.7254 2.8129 -2.3228

JOB |

Energies

Energy Value Units
SCF Done: -725.877974886 Eh
Zero-point correction 0.262272 Eh
Thermal correction to Energy 0.278378 Eh
Thermal correction to Enthalpy 0.279323 Eh
Thermal correction to Gibbs Free Energy 0.218768 Eh
Sum of electronic and zero-point Energies -725.615703 Eh
Sum of electronic and thermal Energies -725.599596 Eh
Sum of electronic and thermal Enthalpies -725.598652 Eh
Sum of electronic and thermal Free Energies -725.659207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9856 1.8254 0.0146 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6558 -68.3822 -99.1474 -6.5697 3.2398 -0.9075

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