GENERAL INFO

Title: 000052314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 F 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: -640.488606438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6184 1.2785 -0.0768 3.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5828 -78.6024 -83.7489 -1.5617 -0.9649 -1.3799

JOB |

Energies

Energy Value Units
SCF Done: -640.488578769 Eh
Zero-point correction 0.237564 Eh
Thermal correction to Energy 0.251412 Eh
Thermal correction to Enthalpy 0.252356 Eh
Thermal correction to Gibbs Free Energy 0.197523 Eh
Sum of electronic and zero-point Energies -640.251014 Eh
Sum of electronic and thermal Energies -640.237167 Eh
Sum of electronic and thermal Enthalpies -640.236223 Eh
Sum of electronic and thermal Free Energies -640.291055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5579 1.4085 0.2948 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1939 -78.3163 -84.0919 -0.4516 -1.3518 0.3818

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