GENERAL INFO

Title: 000090295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.778849654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2585 -0.3955 -0.0017 1.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5520 -63.4474 -77.1176 3.5660 0.0093 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -515.778830699 Eh
Zero-point correction 0.164924 Eh
Thermal correction to Energy 0.174700 Eh
Thermal correction to Enthalpy 0.175644 Eh
Thermal correction to Gibbs Free Energy 0.130559 Eh
Sum of electronic and zero-point Energies -515.613907 Eh
Sum of electronic and thermal Energies -515.604131 Eh
Sum of electronic and thermal Enthalpies -515.603187 Eh
Sum of electronic and thermal Free Energies -515.648272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2706 0.3540 0.0017 1.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4036 -63.6436 -77.1168 -2.8580 -0.0093 0.0002

Report data Creative Commons License
This HTML file Creative Commons License