GENERAL INFO

Title: 000004712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 F 1 N 4 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: -1237.60667077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9963 2.8384 0.4364 4.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1483 -156.4408 -155.1911 -7.4887 -5.4249 -8.1026

JOB |

Energies

Energy Value Units
SCF Done: -1237.60664084 Eh
Zero-point correction 0.289204 Eh
Thermal correction to Energy 0.310672 Eh
Thermal correction to Enthalpy 0.311616 Eh
Thermal correction to Gibbs Free Energy 0.235402 Eh
Sum of electronic and zero-point Energies -1237.317436 Eh
Sum of electronic and thermal Energies -1237.295969 Eh
Sum of electronic and thermal Enthalpies -1237.295025 Eh
Sum of electronic and thermal Free Energies -1237.371238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0083 2.8587 -0.0227 4.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2879 -157.4540 -153.5948 -8.1500 0.6385 -7.1646

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