GENERAL INFO

Title: 000143561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -609.311048084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1757 -0.7329 -0.5826 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0405 -75.8253 -78.0653 9.9210 -1.8566 -2.7235

JOB |

Energies

Energy Value Units
SCF Done: -609.311042755 Eh
Zero-point correction 0.200628 Eh
Thermal correction to Energy 0.213963 Eh
Thermal correction to Enthalpy 0.214907 Eh
Thermal correction to Gibbs Free Energy 0.160048 Eh
Sum of electronic and zero-point Energies -609.110415 Eh
Sum of electronic and thermal Energies -609.097080 Eh
Sum of electronic and thermal Enthalpies -609.096135 Eh
Sum of electronic and thermal Free Energies -609.150995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1605 -0.8092 0.5643 3.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4580 -76.4004 -78.5405 -10.1236 -0.7838 2.5807

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