GENERAL INFO

Title: 000008071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5582
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: -308.433592686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0266 0.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3596 -39.5965 -37.8278 -5.8574 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.433591357 Eh
Zero-point correction 0.137431 Eh
Thermal correction to Energy 0.145661 Eh
Thermal correction to Enthalpy 0.146605 Eh
Thermal correction to Gibbs Free Energy 0.104679 Eh
Sum of electronic and zero-point Energies -308.296161 Eh
Sum of electronic and thermal Energies -308.287930 Eh
Sum of electronic and thermal Enthalpies -308.286986 Eh
Sum of electronic and thermal Free Energies -308.328912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0266 0.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0506 -39.9055 -37.8281 -5.5722 0.0000 0.0000

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