GENERAL INFO

Title: 000001818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 1 N 4 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: -1090.02950540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2584 2.4227 -1.7723 8.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3647 -132.6484 -143.2787 -17.5456 -4.5780 5.2161

JOB |

Energies

Energy Value Units
SCF Done: -1090.02945714 Eh
Zero-point correction 0.340319 Eh
Thermal correction to Energy 0.361401 Eh
Thermal correction to Enthalpy 0.362345 Eh
Thermal correction to Gibbs Free Energy 0.290168 Eh
Sum of electronic and zero-point Energies -1089.689138 Eh
Sum of electronic and thermal Energies -1089.668056 Eh
Sum of electronic and thermal Enthalpies -1089.667112 Eh
Sum of electronic and thermal Free Energies -1089.739289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6272 -3.9674 1.8180 8.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1399 -137.9051 -143.8455 10.8054 4.7739 4.5432

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