GENERAL INFO

Title: 000016908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -257.352268490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1301 1.9093 -0.7331 2.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7544 -31.7310 -30.9643 -3.8361 1.3105 0.2117

JOB |

Energies

Energy Value Units
SCF Done: -257.352260435 Eh
Zero-point correction 0.122753 Eh
Thermal correction to Energy 0.129203 Eh
Thermal correction to Enthalpy 0.130147 Eh
Thermal correction to Gibbs Free Energy 0.092693 Eh
Sum of electronic and zero-point Energies -257.229508 Eh
Sum of electronic and thermal Energies -257.223058 Eh
Sum of electronic and thermal Enthalpies -257.222113 Eh
Sum of electronic and thermal Free Energies -257.259567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1350 1.9448 0.6241 2.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7900 -31.7234 -30.9115 3.9075 1.0700 -0.1116

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