GENERAL INFO

Title: 000012381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12800
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: -426.211886548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7555 1.7454 -1.2974 2.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9046 -57.5412 -55.7518 -10.8238 -7.5138 1.7125

JOB |

Energies

Energy Value Units
SCF Done: -426.211876774 Eh
Zero-point correction 0.222302 Eh
Thermal correction to Energy 0.234511 Eh
Thermal correction to Enthalpy 0.235456 Eh
Thermal correction to Gibbs Free Energy 0.183034 Eh
Sum of electronic and zero-point Energies -425.989575 Eh
Sum of electronic and thermal Energies -425.977365 Eh
Sum of electronic and thermal Enthalpies -425.976421 Eh
Sum of electronic and thermal Free Energies -426.028843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7599 1.6734 1.3833 2.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7175 -57.5429 -56.0108 11.2216 -7.1203 -1.7181

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