GENERAL INFO

Title: 000075103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49302
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: -308.461457948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4180 0.0759 0.0232 0.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5370 -35.9041 -35.3192 -5.9289 -5.9746 -0.0559

JOB |

Energies

Energy Value Units
SCF Done: -308.461452173 Eh
Zero-point correction 0.138074 Eh
Thermal correction to Energy 0.146022 Eh
Thermal correction to Enthalpy 0.146966 Eh
Thermal correction to Gibbs Free Energy 0.106434 Eh
Sum of electronic and zero-point Energies -308.323378 Eh
Sum of electronic and thermal Energies -308.315431 Eh
Sum of electronic and thermal Enthalpies -308.314486 Eh
Sum of electronic and thermal Free Energies -308.355018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4159 0.0810 -0.0384 0.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9987 -36.0599 -35.7087 5.8231 -6.3611 0.3393

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