GENERAL INFO

Title: 000063367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 1 N 2 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: -861.707156621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9619 2.1306 -0.0045 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6971 -113.8994 -102.0861 8.1054 0.0054 -0.2167

JOB |

Energies

Energy Value Units
SCF Done: -861.707156489 Eh
Zero-point correction 0.223182 Eh
Thermal correction to Energy 0.238465 Eh
Thermal correction to Enthalpy 0.239409 Eh
Thermal correction to Gibbs Free Energy 0.178942 Eh
Sum of electronic and zero-point Energies -861.483975 Eh
Sum of electronic and thermal Energies -861.468691 Eh
Sum of electronic and thermal Enthalpies -861.467747 Eh
Sum of electronic and thermal Free Energies -861.528214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9543 2.1339 -0.0198 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4883 -114.0386 -102.0927 -7.9221 0.1006 0.3742

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