GENERAL INFO

Title: 000008105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -347.710687343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0082 0.2159 -2.7019 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9294 -42.2046 -41.5520 0.0095 0.0419 -3.3363

JOB |

Energies

Energy Value Units
SCF Done: -347.710646120 Eh
Zero-point correction 0.166441 Eh
Thermal correction to Energy 0.175893 Eh
Thermal correction to Enthalpy 0.176838 Eh
Thermal correction to Gibbs Free Energy 0.131573 Eh
Sum of electronic and zero-point Energies -347.544205 Eh
Sum of electronic and thermal Energies -347.534753 Eh
Sum of electronic and thermal Enthalpies -347.533808 Eh
Sum of electronic and thermal Free Energies -347.579073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0083 -0.4753 2.6685 2.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9299 -41.5656 -42.3392 -0.0399 -0.0405 -3.3060

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