GENERAL INFO

Title: 000054215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 F 3 O 3
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: -1105.67481756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0827 -2.0817 -3.1229 4.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4937 -107.9232 -121.0681 -21.9837 0.5362 0.3443

JOB |

Energies

Energy Value Units
SCF Done: -1105.67472734 Eh
Zero-point correction 0.291262 Eh
Thermal correction to Energy 0.311884 Eh
Thermal correction to Enthalpy 0.312828 Eh
Thermal correction to Gibbs Free Energy 0.237448 Eh
Sum of electronic and zero-point Energies -1105.383465 Eh
Sum of electronic and thermal Energies -1105.362843 Eh
Sum of electronic and thermal Enthalpies -1105.361899 Eh
Sum of electronic and thermal Free Energies -1105.437280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9428 -2.5562 2.8489 4.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9958 -116.0463 -121.7531 25.7278 3.0010 -2.6259

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