GENERAL INFO

Title: 000148520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80168
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: -723.510355800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5307 -0.6356 0.7067 1.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3706 -88.6262 -94.2655 0.8127 -1.1588 -6.2914

JOB |

Energies

Energy Value Units
SCF Done: -723.510355667 Eh
Zero-point correction 0.217657 Eh
Thermal correction to Energy 0.232685 Eh
Thermal correction to Enthalpy 0.233630 Eh
Thermal correction to Gibbs Free Energy 0.175196 Eh
Sum of electronic and zero-point Energies -723.292699 Eh
Sum of electronic and thermal Energies -723.277670 Eh
Sum of electronic and thermal Enthalpies -723.276726 Eh
Sum of electronic and thermal Free Energies -723.335160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5152 -0.9362 0.2728 1.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6245 -84.4100 -98.3092 2.0097 -0.4320 -0.5056

Report data Creative Commons License
This HTML file Creative Commons License