GENERAL INFO

Title: 000075811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47776
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: -458.618322030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0097 -2.7580 -1.4289 3.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3968 -46.4662 -50.5249 -0.4361 0.8051 -2.2701

JOB |

Energies

Energy Value Units
SCF Done: -458.618314835 Eh
Zero-point correction 0.141779 Eh
Thermal correction to Energy 0.152661 Eh
Thermal correction to Enthalpy 0.153605 Eh
Thermal correction to Gibbs Free Energy 0.105919 Eh
Sum of electronic and zero-point Energies -458.476536 Eh
Sum of electronic and thermal Energies -458.465654 Eh
Sum of electronic and thermal Enthalpies -458.464710 Eh
Sum of electronic and thermal Free Energies -458.512396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 -2.8104 -1.4587 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2066 -46.4955 -50.2115 0.2141 1.4518 -1.9917

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