GENERAL INFO

Title: 000263115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167898
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: -708.468629872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4720 -2.3079 -1.7969 3.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5444 -92.1149 -104.3362 5.7961 6.3004 -1.9989

JOB |

Energies

Energy Value Units
SCF Done: -708.468615647 Eh
Zero-point correction 0.238652 Eh
Thermal correction to Energy 0.252675 Eh
Thermal correction to Enthalpy 0.253619 Eh
Thermal correction to Gibbs Free Energy 0.197504 Eh
Sum of electronic and zero-point Energies -708.229964 Eh
Sum of electronic and thermal Energies -708.215941 Eh
Sum of electronic and thermal Enthalpies -708.214997 Eh
Sum of electronic and thermal Free Energies -708.271111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4448 2.3640 1.7452 3.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0400 -91.7236 -104.5120 -5.9424 -5.6099 -2.0962

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