GENERAL INFO

Title: 000112068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 3
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: -615.525355176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5024 1.3015 -2.1076 3.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5293 -79.1371 -80.1136 -6.6715 1.5184 0.5864

JOB |

Energies

Energy Value Units
SCF Done: -615.525344028 Eh
Zero-point correction 0.244205 Eh
Thermal correction to Energy 0.258021 Eh
Thermal correction to Enthalpy 0.258965 Eh
Thermal correction to Gibbs Free Energy 0.200724 Eh
Sum of electronic and zero-point Energies -615.281139 Eh
Sum of electronic and thermal Energies -615.267323 Eh
Sum of electronic and thermal Enthalpies -615.266379 Eh
Sum of electronic and thermal Free Energies -615.324620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4708 1.4773 2.0279 3.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8076 -79.4232 -79.9024 6.8605 0.9376 -0.7445

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