GENERAL INFO

Title: 000140706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -387.949287308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4057 1.2488 -0.6902 2.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4606 -54.3874 -55.1771 4.2435 -2.3487 -0.6002

JOB |

Energies

Energy Value Units
SCF Done: -387.949277903 Eh
Zero-point correction 0.205639 Eh
Thermal correction to Energy 0.213901 Eh
Thermal correction to Enthalpy 0.214845 Eh
Thermal correction to Gibbs Free Energy 0.172852 Eh
Sum of electronic and zero-point Energies -387.743639 Eh
Sum of electronic and thermal Energies -387.735377 Eh
Sum of electronic and thermal Enthalpies -387.734433 Eh
Sum of electronic and thermal Free Energies -387.776426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3923 -1.4379 0.0797 2.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3193 -54.1870 -55.4976 4.8802 -0.2662 -0.0684

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