GENERAL INFO

Title: 000012619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 F 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: -375.105212121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4531 1.0553 -0.0036 2.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2235 -50.9497 -49.7440 4.7748 -0.0141 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -375.105212410 Eh
Zero-point correction 0.206585 Eh
Thermal correction to Energy 0.217264 Eh
Thermal correction to Enthalpy 0.218208 Eh
Thermal correction to Gibbs Free Energy 0.169527 Eh
Sum of electronic and zero-point Energies -374.898627 Eh
Sum of electronic and thermal Energies -374.887948 Eh
Sum of electronic and thermal Enthalpies -374.887004 Eh
Sum of electronic and thermal Free Energies -374.935685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4561 1.0484 0.0046 2.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2455 -50.9373 -49.7440 -4.7419 -0.0190 0.0004

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