GENERAL INFO

Title: 000143648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.753818673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8558 -2.3966 -0.3315 9.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.0096 -94.3616 -91.4380 0.1875 2.9239 10.7983

JOB |

Energies

Energy Value Units
SCF Done: -782.753832118 Eh
Zero-point correction 0.232333 Eh
Thermal correction to Energy 0.247175 Eh
Thermal correction to Enthalpy 0.248120 Eh
Thermal correction to Gibbs Free Energy 0.189802 Eh
Sum of electronic and zero-point Energies -782.521499 Eh
Sum of electronic and thermal Energies -782.506657 Eh
Sum of electronic and thermal Enthalpies -782.505713 Eh
Sum of electronic and thermal Free Energies -782.564030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2823 2.1481 0.8254 8.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7885 -82.3558 -103.8282 0.5090 -1.6506 -2.4894

Report data Creative Commons License
This HTML file Creative Commons License