GENERAL INFO

Title: 000043907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -618.493674678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6163 -2.7386 -0.3998 5.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2700 -79.0673 -74.9555 -4.5720 1.6217 6.5320

JOB |

Energies

Energy Value Units
SCF Done: -618.493649254 Eh
Zero-point correction 0.222244 Eh
Thermal correction to Energy 0.235419 Eh
Thermal correction to Enthalpy 0.236363 Eh
Thermal correction to Gibbs Free Energy 0.181079 Eh
Sum of electronic and zero-point Energies -618.271405 Eh
Sum of electronic and thermal Energies -618.258231 Eh
Sum of electronic and thermal Enthalpies -618.257286 Eh
Sum of electronic and thermal Free Energies -618.312570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6458 -2.6848 -0.4271 5.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9733 -75.3010 -78.7781 3.5155 2.5895 -6.6677

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