GENERAL INFO

Title: 000062017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44578
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: -615.564052729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1937 2.4758 3.3125 4.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5614 -80.1876 -80.0876 2.1082 6.6173 -4.1514

JOB |

Energies

Energy Value Units
SCF Done: -615.564002360 Eh
Zero-point correction 0.243367 Eh
Thermal correction to Energy 0.257500 Eh
Thermal correction to Enthalpy 0.258444 Eh
Thermal correction to Gibbs Free Energy 0.202140 Eh
Sum of electronic and zero-point Energies -615.320635 Eh
Sum of electronic and thermal Energies -615.306503 Eh
Sum of electronic and thermal Enthalpies -615.305559 Eh
Sum of electronic and thermal Free Energies -615.361862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9460 -2.8114 -3.1186 4.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5994 -80.7825 -80.7429 -2.5538 -6.2567 -4.3031

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