GENERAL INFO

Title: 000052285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34065
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: -899.893855501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6155 0.1802 0.5291 0.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7811 -124.3872 -116.3233 -0.5844 -3.7026 1.9677

JOB |

Energies

Energy Value Units
SCF Done: -899.893851199 Eh
Zero-point correction 0.289675 Eh
Thermal correction to Energy 0.306666 Eh
Thermal correction to Enthalpy 0.307610 Eh
Thermal correction to Gibbs Free Energy 0.241626 Eh
Sum of electronic and zero-point Energies -899.604177 Eh
Sum of electronic and thermal Energies -899.587186 Eh
Sum of electronic and thermal Enthalpies -899.586241 Eh
Sum of electronic and thermal Free Energies -899.652225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6166 0.1746 -0.5297 0.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7946 -124.4237 -116.2921 0.5716 -3.7234 -1.8933

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