GENERAL INFO

Title: 000008998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 4
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: -458.741206672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0939 0.0086 4.6299 4.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9031 -50.6248 -44.7062 4.6476 0.3349 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -458.741201996 Eh
Zero-point correction 0.146512 Eh
Thermal correction to Energy 0.156239 Eh
Thermal correction to Enthalpy 0.157184 Eh
Thermal correction to Gibbs Free Energy 0.111920 Eh
Sum of electronic and zero-point Energies -458.594690 Eh
Sum of electronic and thermal Energies -458.584963 Eh
Sum of electronic and thermal Enthalpies -458.584018 Eh
Sum of electronic and thermal Free Energies -458.629282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 0.0016 4.6309 4.6309

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1899 -51.3239 -45.0804 4.3802 -0.0129 0.0034

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