GENERAL INFO

Title: 000293226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O
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: -761.357155357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1163 -0.5544 -0.0009 1.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0153 -84.4297 -110.5333 5.4157 -0.0036 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -761.357146467 Eh
Zero-point correction 0.212310 Eh
Thermal correction to Energy 0.225008 Eh
Thermal correction to Enthalpy 0.225953 Eh
Thermal correction to Gibbs Free Energy 0.173647 Eh
Sum of electronic and zero-point Energies -761.144836 Eh
Sum of electronic and thermal Energies -761.132138 Eh
Sum of electronic and thermal Enthalpies -761.131194 Eh
Sum of electronic and thermal Free Energies -761.183500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1038 0.5790 0.0009 1.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8251 -84.6396 -110.5331 -5.5164 0.0034 -0.0029

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