GENERAL INFO

Title: 000008073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -307.284049047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1679 -1.0095 0.0001 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0018 -39.0325 -35.7073 -5.8916 0.0021 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -307.284052424 Eh
Zero-point correction 0.115813 Eh
Thermal correction to Energy 0.123084 Eh
Thermal correction to Enthalpy 0.124029 Eh
Thermal correction to Gibbs Free Energy 0.083981 Eh
Sum of electronic and zero-point Energies -307.168240 Eh
Sum of electronic and thermal Energies -307.160968 Eh
Sum of electronic and thermal Enthalpies -307.160024 Eh
Sum of electronic and thermal Free Energies -307.200071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1405 -1.0663 0.0002 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0898 -39.3257 -35.7074 5.9385 -0.0020 0.0010

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