GENERAL INFO

Title: 000161213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -344.791432097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0731 0.3440 -0.1118 2.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5934 -53.0137 -45.1074 -10.0864 -1.2083 -0.7514

JOB |

Energies

Energy Value Units
SCF Done: -344.791411237 Eh
Zero-point correction 0.106422 Eh
Thermal correction to Energy 0.113777 Eh
Thermal correction to Enthalpy 0.114721 Eh
Thermal correction to Gibbs Free Energy 0.074585 Eh
Sum of electronic and zero-point Energies -344.684989 Eh
Sum of electronic and thermal Energies -344.677634 Eh
Sum of electronic and thermal Enthalpies -344.676690 Eh
Sum of electronic and thermal Free Energies -344.716827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4266 -0.0435 0.0000 2.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3817 -54.6106 -45.0269 -11.0065 -0.0062 0.0018

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