GENERAL INFO

Title: 000154013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -972.606794800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3392 3.9538 0.5673 7.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6208 -116.3373 -136.2233 -19.1323 -2.5516 -2.3042

JOB |

Energies

Energy Value Units
SCF Done: -972.606788185 Eh
Zero-point correction 0.250838 Eh
Thermal correction to Energy 0.266756 Eh
Thermal correction to Enthalpy 0.267700 Eh
Thermal correction to Gibbs Free Energy 0.207551 Eh
Sum of electronic and zero-point Energies -972.355950 Eh
Sum of electronic and thermal Energies -972.340032 Eh
Sum of electronic and thermal Enthalpies -972.339088 Eh
Sum of electronic and thermal Free Energies -972.399237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4675 3.7503 -0.4961 7.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1461 -114.9715 -136.1476 17.9784 -2.3892 2.0570

Report data Creative Commons License
This HTML file Creative Commons License