GENERAL INFO

Title: 000256659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.841111860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3033 -0.0009 -2.3229 4.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7376 -108.0044 -115.8825 -0.0060 -14.7399 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -839.841111880 Eh
Zero-point correction 0.267951 Eh
Thermal correction to Energy 0.283489 Eh
Thermal correction to Enthalpy 0.284433 Eh
Thermal correction to Gibbs Free Energy 0.223953 Eh
Sum of electronic and zero-point Energies -839.573161 Eh
Sum of electronic and thermal Energies -839.557623 Eh
Sum of electronic and thermal Enthalpies -839.556679 Eh
Sum of electronic and thermal Free Energies -839.617159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3101 0.0002 2.3102 4.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1543 -108.0044 -116.1187 0.0022 14.4236 0.0001

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