GENERAL INFO

Title: 000150758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99740
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: -975.027635500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5423 -4.8704 0.0545 5.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9873 -130.1295 -139.3453 -14.9297 2.0228 -1.1371

JOB |

Energies

Energy Value Units
SCF Done: -975.027648436 Eh
Zero-point correction 0.296780 Eh
Thermal correction to Energy 0.313615 Eh
Thermal correction to Enthalpy 0.314560 Eh
Thermal correction to Gibbs Free Energy 0.252887 Eh
Sum of electronic and zero-point Energies -974.730869 Eh
Sum of electronic and thermal Energies -974.714033 Eh
Sum of electronic and thermal Enthalpies -974.713089 Eh
Sum of electronic and thermal Free Energies -974.774761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5097 -4.8871 -0.0655 5.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1163 -130.2453 -139.3212 14.1360 2.1596 1.2136

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