GENERAL INFO

Title: 000224106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.448880226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3109 3.6407 -0.0051 4.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2557 -98.8496 -104.6726 1.4683 0.0273 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -708.448875258 Eh
Zero-point correction 0.238204 Eh
Thermal correction to Energy 0.252508 Eh
Thermal correction to Enthalpy 0.253453 Eh
Thermal correction to Gibbs Free Energy 0.196774 Eh
Sum of electronic and zero-point Energies -708.210672 Eh
Sum of electronic and thermal Energies -708.196367 Eh
Sum of electronic and thermal Enthalpies -708.195423 Eh
Sum of electronic and thermal Free Energies -708.252101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2772 -3.6711 -0.0089 4.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3900 -98.7230 -104.6724 1.7399 -0.0470 0.0188

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