GENERAL INFO

Title: 000121029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -723.499183779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7108 -0.0987 0.9750 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3763 -84.7017 -93.0542 -0.7272 -0.3914 -0.9438

JOB |

Energies

Energy Value Units
SCF Done: -723.499190515 Eh
Zero-point correction 0.217663 Eh
Thermal correction to Energy 0.231254 Eh
Thermal correction to Enthalpy 0.232198 Eh
Thermal correction to Gibbs Free Energy 0.175440 Eh
Sum of electronic and zero-point Energies -723.281527 Eh
Sum of electronic and thermal Energies -723.267937 Eh
Sum of electronic and thermal Enthalpies -723.266993 Eh
Sum of electronic and thermal Free Energies -723.323750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7314 0.1188 -0.9573 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5323 -84.6684 -93.0990 0.7224 0.7106 -0.8624

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