GENERAL INFO

Title: 000067206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41423
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: -782.418596106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1883 -3.5454 0.0007 3.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9390 -111.3572 -101.2938 -1.7817 0.0011 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -782.418640452 Eh
Zero-point correction 0.221036 Eh
Thermal correction to Energy 0.234019 Eh
Thermal correction to Enthalpy 0.234963 Eh
Thermal correction to Gibbs Free Energy 0.181458 Eh
Sum of electronic and zero-point Energies -782.197604 Eh
Sum of electronic and thermal Energies -782.184621 Eh
Sum of electronic and thermal Enthalpies -782.183677 Eh
Sum of electronic and thermal Free Energies -782.237182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9458 -3.6177 0.0007 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3212 -110.6130 -101.2948 -3.4745 0.0011 0.0015

Report data Creative Commons License
This HTML file Creative Commons License