GENERAL INFO

Title: 000025761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -819.188087398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5992 -3.3943 0.0008 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9936 -94.3137 -113.0561 12.9930 -0.0018 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -819.188087427 Eh
Zero-point correction 0.204677 Eh
Thermal correction to Energy 0.217895 Eh
Thermal correction to Enthalpy 0.218839 Eh
Thermal correction to Gibbs Free Energy 0.163669 Eh
Sum of electronic and zero-point Energies -818.983411 Eh
Sum of electronic and thermal Energies -818.970193 Eh
Sum of electronic and thermal Enthalpies -818.969249 Eh
Sum of electronic and thermal Free Energies -819.024418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5989 3.3946 0.0008 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1928 -94.0859 -113.0561 12.5435 0.0009 0.0005

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