GENERAL INFO

Title: 000052345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -785.703094015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8587 -2.6404 0.2798 2.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0812 -103.4851 -119.8346 1.4616 0.7838 0.2718

JOB |

Energies

Energy Value Units
SCF Done: -785.703096572 Eh
Zero-point correction 0.267968 Eh
Thermal correction to Energy 0.285282 Eh
Thermal correction to Enthalpy 0.286226 Eh
Thermal correction to Gibbs Free Energy 0.221404 Eh
Sum of electronic and zero-point Energies -785.435129 Eh
Sum of electronic and thermal Energies -785.417814 Eh
Sum of electronic and thermal Enthalpies -785.416870 Eh
Sum of electronic and thermal Free Energies -785.481693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8973 2.6335 -0.2143 2.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3247 -103.6256 -119.6844 -1.2645 -1.8198 0.5045

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