GENERAL INFO

Title: 000228899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O3
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: -576.261794639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5642 2.8702 1.6752 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4532 -75.1371 -74.0163 0.7970 -1.2710 -1.2318

JOB |

Energies

Energy Value Units
SCF Done: -576.261724204 Eh
Zero-point correction 0.215972 Eh
Thermal correction to Energy 0.228499 Eh
Thermal correction to Enthalpy 0.229444 Eh
Thermal correction to Gibbs Free Energy 0.175701 Eh
Sum of electronic and zero-point Energies -576.045752 Eh
Sum of electronic and thermal Energies -576.033225 Eh
Sum of electronic and thermal Enthalpies -576.032281 Eh
Sum of electronic and thermal Free Energies -576.086023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5566 1.5903 -2.9195 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4678 -74.1541 -75.7583 -1.1875 -0.3233 1.4689

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