GENERAL INFO

Title: 000102631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81908
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: -389.147378986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -1.7470 -0.8591 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8098 -60.0461 -57.4233 -3.6205 -2.1548 -0.6176

JOB |

Energies

Energy Value Units
SCF Done: -389.147393736 Eh
Zero-point correction 0.225616 Eh
Thermal correction to Energy 0.235606 Eh
Thermal correction to Enthalpy 0.236551 Eh
Thermal correction to Gibbs Free Energy 0.191550 Eh
Sum of electronic and zero-point Energies -388.921778 Eh
Sum of electronic and thermal Energies -388.911787 Eh
Sum of electronic and thermal Enthalpies -388.910843 Eh
Sum of electronic and thermal Free Energies -388.955843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0577 1.7422 0.8670 1.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5496 -60.1530 -57.4865 3.4488 2.1249 -0.7188

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