GENERAL INFO

Title: 000037521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -351.076869627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2125 -0.9989 -1.0782 1.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8726 -52.4092 -52.5965 -1.0739 -1.7735 -0.0409

JOB |

Energies

Energy Value Units
SCF Done: -351.076791424 Eh
Zero-point correction 0.216797 Eh
Thermal correction to Energy 0.228010 Eh
Thermal correction to Enthalpy 0.228954 Eh
Thermal correction to Gibbs Free Energy 0.179308 Eh
Sum of electronic and zero-point Energies -350.859995 Eh
Sum of electronic and thermal Energies -350.848782 Eh
Sum of electronic and thermal Enthalpies -350.847838 Eh
Sum of electronic and thermal Free Energies -350.897483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3505 -0.9530 1.0833 1.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2266 -52.1234 -52.5396 1.3959 -1.7623 -0.2018

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