GENERAL INFO

Title: 000148882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79959
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: -899.931395059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7247 -0.2626 1.6916 5.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3170 -113.3888 -124.1591 0.0916 -0.7641 1.1618

JOB |

Energies

Energy Value Units
SCF Done: -899.931364290 Eh
Zero-point correction 0.291456 Eh
Thermal correction to Energy 0.307154 Eh
Thermal correction to Enthalpy 0.308098 Eh
Thermal correction to Gibbs Free Energy 0.247973 Eh
Sum of electronic and zero-point Energies -899.639908 Eh
Sum of electronic and thermal Energies -899.624210 Eh
Sum of electronic and thermal Enthalpies -899.623266 Eh
Sum of electronic and thermal Free Energies -899.683392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7948 -0.0593 -1.4597 5.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9855 -113.2814 -124.4969 -0.4942 1.0176 -0.2997

Report data Creative Commons License
This HTML file Creative Commons License