GENERAL INFO

Title: 000268021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9NO
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: -706.051821063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1648 0.3153 0.0000 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2950 -87.8602 -103.1975 11.9665 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -706.051821664 Eh
Zero-point correction 0.195215 Eh
Thermal correction to Energy 0.206551 Eh
Thermal correction to Enthalpy 0.207495 Eh
Thermal correction to Gibbs Free Energy 0.157853 Eh
Sum of electronic and zero-point Energies -705.856607 Eh
Sum of electronic and thermal Energies -705.845270 Eh
Sum of electronic and thermal Enthalpies -705.844326 Eh
Sum of electronic and thermal Free Energies -705.893969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1637 -0.3267 0.0000 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2889 -87.9530 -103.1976 -12.0306 0.0001 -0.0001

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