GENERAL INFO

Title: 000007896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -308.463639292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0282 1.6650 -1.8895 2.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9108 -33.9709 -38.3818 -0.4568 1.1605 0.6590

JOB |

Energies

Energy Value Units
SCF Done: -308.463638785 Eh
Zero-point correction 0.137589 Eh
Thermal correction to Energy 0.145713 Eh
Thermal correction to Enthalpy 0.146657 Eh
Thermal correction to Gibbs Free Energy 0.105395 Eh
Sum of electronic and zero-point Energies -308.326050 Eh
Sum of electronic and thermal Energies -308.317926 Eh
Sum of electronic and thermal Enthalpies -308.316981 Eh
Sum of electronic and thermal Free Energies -308.358244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0583 -1.6495 1.9023 2.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8734 -33.9836 -38.5313 0.4569 -1.3005 0.6888

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