GENERAL INFO

Title: 000177084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105192
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: -351.082574585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0613 -0.0539 -1.3323 1.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9772 -51.3733 -54.0150 2.9197 -1.5756 -1.7904

JOB |

Energies

Energy Value Units
SCF Done: -351.082554800 Eh
Zero-point correction 0.216492 Eh
Thermal correction to Energy 0.227374 Eh
Thermal correction to Enthalpy 0.228318 Eh
Thermal correction to Gibbs Free Energy 0.181702 Eh
Sum of electronic and zero-point Energies -350.866063 Eh
Sum of electronic and thermal Energies -350.855181 Eh
Sum of electronic and thermal Enthalpies -350.854237 Eh
Sum of electronic and thermal Free Energies -350.900853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0557 -0.0524 -1.3373 1.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3302 -50.9084 -54.1801 3.0177 1.3705 1.7890

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