GENERAL INFO

Title: 000150608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 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: -897.504068608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7730 -3.9382 -0.1385 6.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6975 -112.1753 -131.9089 -19.7814 -0.5643 0.4022

JOB |

Energies

Energy Value Units
SCF Done: -897.504059137 Eh
Zero-point correction 0.246608 Eh
Thermal correction to Energy 0.261590 Eh
Thermal correction to Enthalpy 0.262534 Eh
Thermal correction to Gibbs Free Energy 0.204941 Eh
Sum of electronic and zero-point Energies -897.257451 Eh
Sum of electronic and thermal Energies -897.242469 Eh
Sum of electronic and thermal Enthalpies -897.241525 Eh
Sum of electronic and thermal Free Energies -897.299118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8386 3.8428 -0.0010 6.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8979 -111.3692 -131.9159 19.2274 -0.0044 0.0197

Report data Creative Commons License
This HTML file Creative Commons License