GENERAL INFO

Title: 000062134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44511
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: -819.209327766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8973 1.9862 0.0020 6.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4637 -94.5909 -112.9578 -11.4957 -0.0088 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -819.209239784 Eh
Zero-point correction 0.205444 Eh
Thermal correction to Energy 0.217520 Eh
Thermal correction to Enthalpy 0.218464 Eh
Thermal correction to Gibbs Free Energy 0.167324 Eh
Sum of electronic and zero-point Energies -819.003795 Eh
Sum of electronic and thermal Energies -818.991720 Eh
Sum of electronic and thermal Enthalpies -818.990776 Eh
Sum of electronic and thermal Free Energies -819.041916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0480 1.4633 0.0020 6.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4155 -92.6546 -112.9545 -9.3982 -0.0090 -0.0057

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