GENERAL INFO

Title: 000021428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14328
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: -389.145406314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 0.8858 -0.5268 1.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8666 -54.2636 -57.3170 1.6756 2.3532 1.7195

JOB |

Energies

Energy Value Units
SCF Done: -389.145397905 Eh
Zero-point correction 0.225511 Eh
Thermal correction to Energy 0.235584 Eh
Thermal correction to Enthalpy 0.236528 Eh
Thermal correction to Gibbs Free Energy 0.191503 Eh
Sum of electronic and zero-point Energies -388.919887 Eh
Sum of electronic and thermal Energies -388.909814 Eh
Sum of electronic and thermal Enthalpies -388.908870 Eh
Sum of electronic and thermal Free Energies -388.953895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4500 -0.9053 -0.4889 1.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9545 -54.2960 -57.1924 1.5582 -2.3133 -1.8173

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