GENERAL INFO

Title: 000151245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.396283337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1639 -5.0387 0.6541 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1116 -116.7629 -102.7937 7.5933 7.2951 3.1541

JOB |

Energies

Energy Value Units
SCF Done: -782.396223577 Eh
Zero-point correction 0.220611 Eh
Thermal correction to Energy 0.234673 Eh
Thermal correction to Enthalpy 0.235618 Eh
Thermal correction to Gibbs Free Energy 0.178349 Eh
Sum of electronic and zero-point Energies -782.175612 Eh
Sum of electronic and thermal Energies -782.161550 Eh
Sum of electronic and thermal Enthalpies -782.160606 Eh
Sum of electronic and thermal Free Energies -782.217875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1861 -5.0664 0.0649 5.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7789 -116.8792 -104.9416 -7.6824 4.2828 -1.1956

Report data Creative Commons License
This HTML file Creative Commons License