GENERAL INFO

Title: 000104775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -306.743693702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9808 2.0169 -0.5177 6.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2207 -46.5535 -39.1577 -0.0544 -1.3718 -0.5591

JOB |

Energies

Energy Value Units
SCF Done: -306.743680220 Eh
Zero-point correction 0.102733 Eh
Thermal correction to Energy 0.109554 Eh
Thermal correction to Enthalpy 0.110498 Eh
Thermal correction to Gibbs Free Energy 0.071582 Eh
Sum of electronic and zero-point Energies -306.640947 Eh
Sum of electronic and thermal Energies -306.634127 Eh
Sum of electronic and thermal Enthalpies -306.633182 Eh
Sum of electronic and thermal Free Energies -306.672098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3492 -2.3319 -0.2827 6.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1757 -45.8140 -40.1340 1.1048 2.3003 2.2543

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