GENERAL INFO

Title: 000021908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -724.736565290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9536 0.8285 2.5518 3.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0014 -95.7855 -95.4215 -8.0968 0.9825 5.8271

JOB |

Energies

Energy Value Units
SCF Done: -724.736498584 Eh
Zero-point correction 0.240775 Eh
Thermal correction to Energy 0.255775 Eh
Thermal correction to Enthalpy 0.256719 Eh
Thermal correction to Gibbs Free Energy 0.198383 Eh
Sum of electronic and zero-point Energies -724.495723 Eh
Sum of electronic and thermal Energies -724.480724 Eh
Sum of electronic and thermal Enthalpies -724.479780 Eh
Sum of electronic and thermal Free Energies -724.538115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8647 0.5565 -2.6879 3.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3329 -97.7025 -94.1530 8.2814 -0.0483 -5.2084

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