GENERAL INFO

Title: 000042443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 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: -668.158041477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0150 0.3995 -2.1950 3.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4277 -72.2255 -90.2302 0.0305 1.0890 -1.1139

JOB |

Energies

Energy Value Units
SCF Done: -668.158042433 Eh
Zero-point correction 0.199636 Eh
Thermal correction to Energy 0.213374 Eh
Thermal correction to Enthalpy 0.214318 Eh
Thermal correction to Gibbs Free Energy 0.159009 Eh
Sum of electronic and zero-point Energies -667.958406 Eh
Sum of electronic and thermal Energies -667.944668 Eh
Sum of electronic and thermal Enthalpies -667.943724 Eh
Sum of electronic and thermal Free Energies -667.999034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0468 -0.5655 2.1130 3.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2098 -72.4359 -90.4498 2.2921 -1.0778 -0.6946

Report data Creative Commons License
This HTML file Creative Commons License