GENERAL INFO

Title: 000069842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49611
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: -389.132133052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1314 -1.5611 -0.8653 1.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0643 -59.1412 -56.8018 6.5435 4.1940 -0.5909

JOB |

Energies

Energy Value Units
SCF Done: -389.132120410 Eh
Zero-point correction 0.225605 Eh
Thermal correction to Energy 0.235346 Eh
Thermal correction to Enthalpy 0.236290 Eh
Thermal correction to Gibbs Free Energy 0.189887 Eh
Sum of electronic and zero-point Energies -388.906515 Eh
Sum of electronic and thermal Energies -388.896774 Eh
Sum of electronic and thermal Enthalpies -388.895830 Eh
Sum of electronic and thermal Free Energies -388.942234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1498 -1.5854 0.8171 1.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9270 -59.2905 -56.8230 -6.4963 3.9116 0.6018

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