GENERAL INFO

Title: 000008034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.893657151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5919 -2.9822 0.3478 3.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3923 -55.1767 -49.8260 7.1115 -0.2038 0.0910

JOB |

Energies

Energy Value Units
SCF Done: -349.893660649 Eh
Zero-point correction 0.193474 Eh
Thermal correction to Energy 0.204187 Eh
Thermal correction to Enthalpy 0.205131 Eh
Thermal correction to Gibbs Free Energy 0.156482 Eh
Sum of electronic and zero-point Energies -349.700186 Eh
Sum of electronic and thermal Energies -349.689474 Eh
Sum of electronic and thermal Enthalpies -349.688529 Eh
Sum of electronic and thermal Free Energies -349.737179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5496 2.9562 -0.5695 3.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2914 -55.3508 -49.9600 -7.2067 0.7885 0.8283

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