GENERAL INFO

Title: 000123219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91491
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: -308.395035588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9910 -0.0282 -0.8166 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7247 -38.8261 -37.1792 -2.4664 3.5392 -0.3242

JOB |

Energies

Energy Value Units
SCF Done: -308.395038791 Eh
Zero-point correction 0.136393 Eh
Thermal correction to Energy 0.145086 Eh
Thermal correction to Enthalpy 0.146030 Eh
Thermal correction to Gibbs Free Energy 0.102671 Eh
Sum of electronic and zero-point Energies -308.258645 Eh
Sum of electronic and thermal Energies -308.249953 Eh
Sum of electronic and thermal Enthalpies -308.249009 Eh
Sum of electronic and thermal Free Energies -308.292368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9613 0.0015 0.8518 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6594 -38.6505 -37.5754 2.7482 -3.3584 -0.4395

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