GENERAL INFO

Title: 000154737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97462
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: -836.362390001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1164 -4.5516 0.3816 5.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1127 -103.5593 -113.5430 15.6113 -2.5378 -0.4108

JOB |

Energies

Energy Value Units
SCF Done: -836.362408535 Eh
Zero-point correction 0.210933 Eh
Thermal correction to Energy 0.226819 Eh
Thermal correction to Enthalpy 0.227764 Eh
Thermal correction to Gibbs Free Energy 0.165149 Eh
Sum of electronic and zero-point Energies -836.151476 Eh
Sum of electronic and thermal Energies -836.135589 Eh
Sum of electronic and thermal Enthalpies -836.134645 Eh
Sum of electronic and thermal Free Energies -836.197260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1538 -4.5419 0.0032 5.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9080 -103.8296 -113.5143 -17.0742 0.0190 -0.0073

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