GENERAL INFO

Title: 000265923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H8N2O
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: -836.191750996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 3.3115 -3.3446 4.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6431 -138.0153 -116.8231 -0.2087 -0.0622 3.8001

JOB |

Energies

Energy Value Units
SCF Done: -836.191752466 Eh
Zero-point correction 0.196484 Eh
Thermal correction to Energy 0.211800 Eh
Thermal correction to Enthalpy 0.212745 Eh
Thermal correction to Gibbs Free Energy 0.153655 Eh
Sum of electronic and zero-point Energies -835.995268 Eh
Sum of electronic and thermal Energies -835.979952 Eh
Sum of electronic and thermal Enthalpies -835.979008 Eh
Sum of electronic and thermal Free Energies -836.038097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.3447 3.3114 4.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6420 -138.3636 -116.6762 0.0012 0.0029 3.6857

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