GENERAL INFO

Title: 000115088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 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: -898.756768943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3200 3.5850 0.3416 3.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7130 -106.9231 -135.1284 3.8915 4.9052 -1.1333

JOB |

Energies

Energy Value Units
SCF Done: -898.756772898 Eh
Zero-point correction 0.269846 Eh
Thermal correction to Energy 0.285423 Eh
Thermal correction to Enthalpy 0.286367 Eh
Thermal correction to Gibbs Free Energy 0.227739 Eh
Sum of electronic and zero-point Energies -898.486926 Eh
Sum of electronic and thermal Energies -898.471350 Eh
Sum of electronic and thermal Enthalpies -898.470406 Eh
Sum of electronic and thermal Free Energies -898.529034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2373 3.5917 0.3394 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8608 -106.5428 -135.1927 3.7940 4.6990 -1.0469

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