GENERAL INFO

Title: 000003976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 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: -836.464501527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9125 4.2947 0.0514 4.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5085 -121.9286 -110.8869 15.3255 -0.4789 3.3249

JOB |

Energies

Energy Value Units
SCF Done: -836.464500717 Eh
Zero-point correction 0.214169 Eh
Thermal correction to Energy 0.228756 Eh
Thermal correction to Enthalpy 0.229700 Eh
Thermal correction to Gibbs Free Energy 0.171213 Eh
Sum of electronic and zero-point Energies -836.250331 Eh
Sum of electronic and thermal Energies -836.235745 Eh
Sum of electronic and thermal Enthalpies -836.234800 Eh
Sum of electronic and thermal Free Energies -836.293288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8873 -4.2718 0.5427 4.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3636 -120.8083 -112.0538 -14.8689 2.5734 4.9049

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