GENERAL INFO

Title: 000010795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6373
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: -308.447934756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2095 0.7515 2.2105 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0595 -36.3134 -39.0043 2.0172 -0.1653 0.6524

JOB |

Energies

Energy Value Units
SCF Done: -308.447927044 Eh
Zero-point correction 0.136785 Eh
Thermal correction to Energy 0.145033 Eh
Thermal correction to Enthalpy 0.145977 Eh
Thermal correction to Gibbs Free Energy 0.104426 Eh
Sum of electronic and zero-point Energies -308.311142 Eh
Sum of electronic and thermal Energies -308.302894 Eh
Sum of electronic and thermal Enthalpies -308.301950 Eh
Sum of electronic and thermal Free Energies -308.343501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1982 -0.9212 2.1518 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1909 -36.1638 -39.0302 2.0143 0.2643 -0.4972

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