GENERAL INFO

Title: 000091833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58796
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: -308.462015085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3052 2.7295 -0.8849 3.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3777 -38.8614 -36.1064 -3.4043 -1.8676 -1.1277

JOB |

Energies

Energy Value Units
SCF Done: -308.462014104 Eh
Zero-point correction 0.137496 Eh
Thermal correction to Energy 0.145562 Eh
Thermal correction to Enthalpy 0.146506 Eh
Thermal correction to Gibbs Free Energy 0.104643 Eh
Sum of electronic and zero-point Energies -308.324518 Eh
Sum of electronic and thermal Energies -308.316452 Eh
Sum of electronic and thermal Enthalpies -308.315508 Eh
Sum of electronic and thermal Free Energies -308.357371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4514 2.5873 1.0665 3.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8063 -38.8282 -35.9774 3.4735 -1.6438 0.7278

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