GENERAL INFO

Title: 000199179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118969
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: -724.627309320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9319 3.9594 -0.0563 8.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1689 -102.1249 -86.4126 6.5474 -0.2773 -0.2598

JOB |

Energies

Energy Value Units
SCF Done: -724.627304694 Eh
Zero-point correction 0.236585 Eh
Thermal correction to Energy 0.251512 Eh
Thermal correction to Enthalpy 0.252457 Eh
Thermal correction to Gibbs Free Energy 0.193661 Eh
Sum of electronic and zero-point Energies -724.390719 Eh
Sum of electronic and thermal Energies -724.375792 Eh
Sum of electronic and thermal Enthalpies -724.374848 Eh
Sum of electronic and thermal Free Energies -724.433644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7911 4.2279 0.1254 8.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2551 -103.3587 -86.4677 7.2181 0.0854 -1.0109

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