GENERAL INFO

Title: 000278535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176889
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: -576.277361375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2785 -0.4169 2.2154 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5985 -73.1948 -78.3096 -3.2315 -5.5482 6.6527

JOB |

Energies

Energy Value Units
SCF Done: -576.277364239 Eh
Zero-point correction 0.212083 Eh
Thermal correction to Energy 0.226421 Eh
Thermal correction to Enthalpy 0.227365 Eh
Thermal correction to Gibbs Free Energy 0.168807 Eh
Sum of electronic and zero-point Energies -576.065281 Eh
Sum of electronic and thermal Energies -576.050943 Eh
Sum of electronic and thermal Enthalpies -576.049999 Eh
Sum of electronic and thermal Free Energies -576.108557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3146 -1.6013 -1.5574 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8605 -80.5226 -71.2952 -1.8474 -6.5644 -3.1259

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