GENERAL INFO

Title: 000267862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O
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: -763.672503279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4090 0.2552 0.0043 3.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9079 -87.4007 -112.0021 0.0942 0.0138 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -763.672505454 Eh
Zero-point correction 0.253490 Eh
Thermal correction to Energy 0.269106 Eh
Thermal correction to Enthalpy 0.270050 Eh
Thermal correction to Gibbs Free Energy 0.210837 Eh
Sum of electronic and zero-point Energies -763.419015 Eh
Sum of electronic and thermal Energies -763.403399 Eh
Sum of electronic and thermal Enthalpies -763.402455 Eh
Sum of electronic and thermal Free Energies -763.461669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4085 0.2610 0.0054 3.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7412 -87.4284 -112.0021 -0.1047 0.0288 -0.0045

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