GENERAL INFO

Title: 000077332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48113
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: -349.845682137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3515 1.5799 -0.2788 1.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8054 -51.7426 -49.7580 0.1778 -0.4477 -1.0999

JOB |

Energies

Energy Value Units
SCF Done: -349.845707272 Eh
Zero-point correction 0.193938 Eh
Thermal correction to Energy 0.204609 Eh
Thermal correction to Enthalpy 0.205553 Eh
Thermal correction to Gibbs Free Energy 0.156789 Eh
Sum of electronic and zero-point Energies -349.651770 Eh
Sum of electronic and thermal Energies -349.641098 Eh
Sum of electronic and thermal Enthalpies -349.640154 Eh
Sum of electronic and thermal Free Energies -349.688918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3437 1.5975 -0.1644 1.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8729 -51.0534 -50.4882 -0.4674 -0.3607 1.4242

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