GENERAL INFO

Title: 000027010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18773
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: -389.149647593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0004 -1.8117 1.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5516 -57.2932 -59.1359 0.0659 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -389.149655680 Eh
Zero-point correction 0.223130 Eh
Thermal correction to Energy 0.233768 Eh
Thermal correction to Enthalpy 0.234713 Eh
Thermal correction to Gibbs Free Energy 0.188298 Eh
Sum of electronic and zero-point Energies -388.926525 Eh
Sum of electronic and thermal Energies -388.915887 Eh
Sum of electronic and thermal Enthalpies -388.914943 Eh
Sum of electronic and thermal Free Energies -388.961358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0011 1.8118 1.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5505 -57.2942 -59.1142 -0.0409 -0.0002 -0.0020

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