GENERAL INFO

Title: 000010895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -425.052676589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1008 -1.5465 -0.6948 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7399 -59.6559 -55.5349 -5.7364 -1.5515 -1.7670

JOB |

Energies

Energy Value Units
SCF Done: -425.052687058 Eh
Zero-point correction 0.198425 Eh
Thermal correction to Energy 0.209295 Eh
Thermal correction to Enthalpy 0.210239 Eh
Thermal correction to Gibbs Free Energy 0.161380 Eh
Sum of electronic and zero-point Energies -424.854262 Eh
Sum of electronic and thermal Energies -424.843392 Eh
Sum of electronic and thermal Enthalpies -424.842448 Eh
Sum of electronic and thermal Free Energies -424.891307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0752 1.5485 -0.7295 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6427 -59.8058 -55.6049 -5.6608 1.6276 1.8936

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