GENERAL INFO

Title: 000296999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O3
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: -615.529140396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8443 -1.2187 -1.5358 2.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2907 -74.0755 -83.9196 -8.9375 9.5772 3.0664

JOB |

Energies

Energy Value Units
SCF Done: -615.529162677 Eh
Zero-point correction 0.239894 Eh
Thermal correction to Energy 0.255889 Eh
Thermal correction to Enthalpy 0.256834 Eh
Thermal correction to Gibbs Free Energy 0.194662 Eh
Sum of electronic and zero-point Energies -615.289269 Eh
Sum of electronic and thermal Energies -615.273273 Eh
Sum of electronic and thermal Enthalpies -615.272329 Eh
Sum of electronic and thermal Free Energies -615.334501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8819 -1.6232 1.0344 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5036 -93.0728 -74.3636 1.1555 0.0199 -1.0124

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