GENERAL INFO

Title: 000020745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13639
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: -389.120814786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4442 -0.7895 -0.2087 1.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8509 -56.9425 -58.6245 -0.9032 -2.6308 -0.3120

JOB |

Energies

Energy Value Units
SCF Done: -389.120802942 Eh
Zero-point correction 0.221003 Eh
Thermal correction to Energy 0.233209 Eh
Thermal correction to Enthalpy 0.234154 Eh
Thermal correction to Gibbs Free Energy 0.181978 Eh
Sum of electronic and zero-point Energies -388.899800 Eh
Sum of electronic and thermal Energies -388.887593 Eh
Sum of electronic and thermal Enthalpies -388.886649 Eh
Sum of electronic and thermal Free Energies -388.938825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4761 -0.6913 0.3099 1.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0337 -56.8781 -58.6300 0.1089 -2.8044 0.1578

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