GENERAL INFO

Title: 000019347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -975.024349141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1734 2.2920 1.0030 2.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8209 -123.8502 -133.7630 7.7830 2.6446 -3.4275

JOB |

Energies

Energy Value Units
SCF Done: -975.024370331 Eh
Zero-point correction 0.292510 Eh
Thermal correction to Energy 0.310922 Eh
Thermal correction to Enthalpy 0.311867 Eh
Thermal correction to Gibbs Free Energy 0.244635 Eh
Sum of electronic and zero-point Energies -974.731860 Eh
Sum of electronic and thermal Energies -974.713448 Eh
Sum of electronic and thermal Enthalpies -974.712504 Eh
Sum of electronic and thermal Free Energies -974.779735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1929 1.8548 -1.6648 2.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8364 -122.8405 -135.0441 -6.4151 4.5274 -0.0862

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