GENERAL INFO

Title: 000148892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79900
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: -763.761076871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9436 3.1941 0.1127 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7693 -93.7158 -111.6275 15.8785 0.6422 0.3375

JOB |

Energies

Energy Value Units
SCF Done: -763.761075770 Eh
Zero-point correction 0.255167 Eh
Thermal correction to Energy 0.270573 Eh
Thermal correction to Enthalpy 0.271517 Eh
Thermal correction to Gibbs Free Energy 0.211844 Eh
Sum of electronic and zero-point Energies -763.505909 Eh
Sum of electronic and thermal Energies -763.490503 Eh
Sum of electronic and thermal Enthalpies -763.489559 Eh
Sum of electronic and thermal Free Energies -763.549232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 3.1923 0.0525 4.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8997 -93.6434 -111.6355 15.2807 0.2744 0.0002

Report data Creative Commons License
This HTML file Creative Commons License