GENERAL INFO

Title: 000244723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O3
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: -422.863275531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2902 0.1896 0.3364 2.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8307 -50.6453 -49.1420 -0.9501 2.4712 0.6322

JOB |

Energies

Energy Value Units
SCF Done: -422.863273394 Eh
Zero-point correction 0.169082 Eh
Thermal correction to Energy 0.178556 Eh
Thermal correction to Enthalpy 0.179500 Eh
Thermal correction to Gibbs Free Energy 0.135024 Eh
Sum of electronic and zero-point Energies -422.694192 Eh
Sum of electronic and thermal Energies -422.684718 Eh
Sum of electronic and thermal Enthalpies -422.683774 Eh
Sum of electronic and thermal Free Energies -422.728250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1624 0.5419 -0.6522 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9572 -50.3359 -49.4753 1.0589 2.5104 0.2682

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