GENERAL INFO

Title: 000009089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -345.246450229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0083 0.0006 0.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1644 -37.7131 -37.7132 -0.0008 0.0060 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -345.246605714 Eh
Zero-point correction 0.122399 Eh
Thermal correction to Energy 0.129004 Eh
Thermal correction to Enthalpy 0.129948 Eh
Thermal correction to Gibbs Free Energy 0.091207 Eh
Sum of electronic and zero-point Energies -345.124207 Eh
Sum of electronic and thermal Energies -345.117602 Eh
Sum of electronic and thermal Enthalpies -345.116658 Eh
Sum of electronic and thermal Free Energies -345.155399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0083 0.0002 0.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1613 -37.7142 -37.7143 0.0003 0.0069 0.0000

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