GENERAL INFO

Title: 000011124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7443
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: -307.292581354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5444 -1.5925 -0.0028 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1013 -41.6112 -35.5146 2.0422 0.0141 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -307.292582620 Eh
Zero-point correction 0.115125 Eh
Thermal correction to Energy 0.122860 Eh
Thermal correction to Enthalpy 0.123804 Eh
Thermal correction to Gibbs Free Energy 0.082286 Eh
Sum of electronic and zero-point Energies -307.177457 Eh
Sum of electronic and thermal Energies -307.169723 Eh
Sum of electronic and thermal Enthalpies -307.168779 Eh
Sum of electronic and thermal Free Energies -307.210297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5265 -1.5985 -0.0009 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0612 -41.6803 -35.5146 1.9117 0.0126 0.0159

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