GENERAL INFO

Title: 000118193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.143113421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3961 1.0933 -1.0330 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8378 -58.2032 -53.7889 -3.6328 4.6257 0.8750

JOB |

Energies

Energy Value Units
SCF Done: -389.143115129 Eh
Zero-point correction 0.226235 Eh
Thermal correction to Energy 0.236154 Eh
Thermal correction to Enthalpy 0.237098 Eh
Thermal correction to Gibbs Free Energy 0.191782 Eh
Sum of electronic and zero-point Energies -388.916880 Eh
Sum of electronic and thermal Energies -388.906961 Eh
Sum of electronic and thermal Enthalpies -388.906017 Eh
Sum of electronic and thermal Free Energies -388.951333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3764 1.0923 -1.0601 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6416 -58.2238 -53.9634 -3.6126 4.8237 1.0095

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