GENERAL INFO

Title: 000051170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -631.052930719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8138 0.8068 0.4881 5.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6441 -81.3500 -85.3852 2.0780 2.3843 5.2679

JOB |

Energies

Energy Value Units
SCF Done: -631.052908296 Eh
Zero-point correction 0.201683 Eh
Thermal correction to Energy 0.214342 Eh
Thermal correction to Enthalpy 0.215287 Eh
Thermal correction to Gibbs Free Energy 0.162280 Eh
Sum of electronic and zero-point Energies -630.851225 Eh
Sum of electronic and thermal Energies -630.838566 Eh
Sum of electronic and thermal Enthalpies -630.837622 Eh
Sum of electronic and thermal Free Energies -630.890628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8698 0.4799 0.0615 5.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3889 -77.4665 -88.9720 0.3450 0.8242 0.8347

Report data Creative Commons License
This HTML file Creative Commons License