GENERAL INFO

Title: 000227356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.331015887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8548 -2.8970 -0.6346 3.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5973 -77.0085 -82.0977 -1.0692 0.3544 -1.0070

JOB |

Energies

Energy Value Units
SCF Done: -614.330960905 Eh
Zero-point correction 0.221353 Eh
Thermal correction to Energy 0.234815 Eh
Thermal correction to Enthalpy 0.235759 Eh
Thermal correction to Gibbs Free Energy 0.179038 Eh
Sum of electronic and zero-point Energies -614.109608 Eh
Sum of electronic and thermal Energies -614.096146 Eh
Sum of electronic and thermal Enthalpies -614.095201 Eh
Sum of electronic and thermal Free Energies -614.151923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2177 -0.5138 -2.6559 3.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1598 -80.5305 -80.0775 0.8387 1.2013 2.0609

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