GENERAL INFO

Title: 000136295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -445.470139155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6383 -1.5125 0.0002 3.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0178 -47.0294 -54.8678 7.8497 -0.0009 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -445.470141884 Eh
Zero-point correction 0.120904 Eh
Thermal correction to Energy 0.129176 Eh
Thermal correction to Enthalpy 0.130120 Eh
Thermal correction to Gibbs Free Energy 0.088322 Eh
Sum of electronic and zero-point Energies -445.349237 Eh
Sum of electronic and thermal Energies -445.340966 Eh
Sum of electronic and thermal Enthalpies -445.340022 Eh
Sum of electronic and thermal Free Energies -445.381819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6971 1.4046 -0.0002 3.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5560 -47.7938 -54.8678 -7.9029 0.0011 0.0008

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