GENERAL INFO

Title: 000009575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 1 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: -807.635707445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5062 -3.7387 0.0103 5.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2275 -95.1924 -107.8114 -12.1208 0.0602 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -807.635710925 Eh
Zero-point correction 0.229671 Eh
Thermal correction to Energy 0.243827 Eh
Thermal correction to Enthalpy 0.244771 Eh
Thermal correction to Gibbs Free Energy 0.188193 Eh
Sum of electronic and zero-point Energies -807.406040 Eh
Sum of electronic and thermal Energies -807.391884 Eh
Sum of electronic and thermal Enthalpies -807.390940 Eh
Sum of electronic and thermal Free Energies -807.447518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5195 3.7262 0.0108 5.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6747 -95.0812 -107.8114 -11.9528 -0.0608 -0.0093

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