GENERAL INFO

Title: 000047292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 1
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: -763.748826908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3502 -4.6317 -1.1913 6.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4008 -122.9234 -100.2036 -2.6017 -2.9766 -6.5905

JOB |

Energies

Energy Value Units
SCF Done: -763.748795038 Eh
Zero-point correction 0.255720 Eh
Thermal correction to Energy 0.270733 Eh
Thermal correction to Enthalpy 0.271677 Eh
Thermal correction to Gibbs Free Energy 0.212603 Eh
Sum of electronic and zero-point Energies -763.493075 Eh
Sum of electronic and thermal Energies -763.478062 Eh
Sum of electronic and thermal Enthalpies -763.477118 Eh
Sum of electronic and thermal Free Energies -763.536192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9660 3.9968 1.0763 6.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7355 -120.7781 -99.9743 8.8528 4.9428 -6.0391

Report data Creative Commons License
This HTML file Creative Commons License