GENERAL INFO

Title: 000061175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45021
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: -308.396830288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2083 -38.0725 -37.5829 -2.7482 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.396829936 Eh
Zero-point correction 0.136533 Eh
Thermal correction to Energy 0.145034 Eh
Thermal correction to Enthalpy 0.145978 Eh
Thermal correction to Gibbs Free Energy 0.102758 Eh
Sum of electronic and zero-point Energies -308.260296 Eh
Sum of electronic and thermal Energies -308.251796 Eh
Sum of electronic and thermal Enthalpies -308.250852 Eh
Sum of electronic and thermal Free Energies -308.294072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2177 -38.0632 -37.5829 2.7632 0.0000 0.0000

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