GENERAL INFO

Title: 000047288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -899.957448661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 1.1807 -3.1891 3.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8931 -112.3369 -137.4279 -2.5507 15.8698 4.8702

JOB |

Energies

Energy Value Units
SCF Done: -899.957449392 Eh
Zero-point correction 0.291388 Eh
Thermal correction to Energy 0.308446 Eh
Thermal correction to Enthalpy 0.309390 Eh
Thermal correction to Gibbs Free Energy 0.247168 Eh
Sum of electronic and zero-point Energies -899.666061 Eh
Sum of electronic and thermal Energies -899.649003 Eh
Sum of electronic and thermal Enthalpies -899.648059 Eh
Sum of electronic and thermal Free Energies -899.710281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8145 1.3280 -3.1215 3.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4244 -112.3364 -137.8539 -3.4999 14.7786 5.1848

Report data Creative Commons License
This HTML file Creative Commons License