GENERAL INFO

Title: 000219640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -499.006154408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0677 1.1697 2.2313 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3966 -59.8017 -60.4421 -1.3312 -4.8294 -0.9383

JOB |

Energies

Energy Value Units
SCF Done: -499.006260676 Eh
Zero-point correction 0.184034 Eh
Thermal correction to Energy 0.193882 Eh
Thermal correction to Enthalpy 0.194826 Eh
Thermal correction to Gibbs Free Energy 0.149069 Eh
Sum of electronic and zero-point Energies -498.822227 Eh
Sum of electronic and thermal Energies -498.812379 Eh
Sum of electronic and thermal Enthalpies -498.811435 Eh
Sum of electronic and thermal Free Energies -498.857192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3797 2.3254 0.4207 2.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7992 -59.2077 -59.1505 4.2039 0.1388 -1.2110

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