GENERAL INFO

Title: 000006410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3670
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: -308.405925094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0669 -1.5072 -0.7761 2.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4592 -36.6251 -39.0267 -4.2121 0.3347 -0.9566

JOB |

Energies

Energy Value Units
SCF Done: -308.405933219 Eh
Zero-point correction 0.134867 Eh
Thermal correction to Energy 0.143340 Eh
Thermal correction to Enthalpy 0.144284 Eh
Thermal correction to Gibbs Free Energy 0.103268 Eh
Sum of electronic and zero-point Energies -308.271066 Eh
Sum of electronic and thermal Energies -308.262593 Eh
Sum of electronic and thermal Enthalpies -308.261649 Eh
Sum of electronic and thermal Free Energies -308.302665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0323 -1.3637 1.0425 2.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0599 -36.8266 -39.3411 4.1471 -0.7215 0.3273

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