GENERAL INFO

Title: 000012740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -449.038272570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4867 4.4445 0.5222 4.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7455 -59.0248 -53.9719 3.7450 -9.5578 -0.3445

JOB |

Energies

Energy Value Units
SCF Done: -449.038259456 Eh
Zero-point correction 0.187032 Eh
Thermal correction to Energy 0.198171 Eh
Thermal correction to Enthalpy 0.199115 Eh
Thermal correction to Gibbs Free Energy 0.148055 Eh
Sum of electronic and zero-point Energies -448.851227 Eh
Sum of electronic and thermal Energies -448.840088 Eh
Sum of electronic and thermal Enthalpies -448.839144 Eh
Sum of electronic and thermal Free Energies -448.890205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4442 -4.4455 0.5513 4.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9143 -59.2193 -53.8263 4.3093 9.4108 0.2968

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