GENERAL INFO

Title: 000188320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117896
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: -615.552274030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8655 1.3051 0.9487 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3084 -79.9873 -79.6611 -8.2415 0.9394 0.0663

JOB |

Energies

Energy Value Units
SCF Done: -615.552259003 Eh
Zero-point correction 0.243220 Eh
Thermal correction to Energy 0.257191 Eh
Thermal correction to Enthalpy 0.258135 Eh
Thermal correction to Gibbs Free Energy 0.202957 Eh
Sum of electronic and zero-point Energies -615.309039 Eh
Sum of electronic and thermal Energies -615.295068 Eh
Sum of electronic and thermal Enthalpies -615.294124 Eh
Sum of electronic and thermal Free Energies -615.349302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8442 1.2224 -1.1290 4.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8831 -80.2062 -79.7111 8.4362 -0.1240 0.1184

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