GENERAL INFO

Title: 000282636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180669
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: -763.732575640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3511 3.1191 -2.1875 3.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3597 -94.7813 -112.9499 -5.3312 14.1898 3.7309

JOB |

Energies

Energy Value Units
SCF Done: -763.732542382 Eh
Zero-point correction 0.255456 Eh
Thermal correction to Energy 0.269493 Eh
Thermal correction to Enthalpy 0.270437 Eh
Thermal correction to Gibbs Free Energy 0.214506 Eh
Sum of electronic and zero-point Energies -763.477086 Eh
Sum of electronic and thermal Energies -763.463050 Eh
Sum of electronic and thermal Enthalpies -763.462106 Eh
Sum of electronic and thermal Free Energies -763.518036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8522 3.1881 -1.9346 3.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3093 -93.2035 -113.0237 -5.2054 13.5763 2.8906

Report data Creative Commons License
This HTML file Creative Commons License