GENERAL INFO

Title: 000105381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 2
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: -426.199848956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 -0.1678 0.0127 0.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9802 -58.8912 -57.1477 -5.8442 -0.0590 -0.0412

JOB |

Energies

Energy Value Units
SCF Done: -426.199850304 Eh
Zero-point correction 0.219906 Eh
Thermal correction to Energy 0.232370 Eh
Thermal correction to Enthalpy 0.233314 Eh
Thermal correction to Gibbs Free Energy 0.180990 Eh
Sum of electronic and zero-point Energies -425.979944 Eh
Sum of electronic and thermal Energies -425.967480 Eh
Sum of electronic and thermal Enthalpies -425.966536 Eh
Sum of electronic and thermal Free Energies -426.018861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2537 0.1774 0.0151 0.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5372 -59.3117 -57.1468 -5.4411 -0.0094 0.0107

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