GENERAL INFO

Title: 000013539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -498.968871237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0290 2.0566 -2.0195 3.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6396 -61.7445 -63.0627 1.8650 2.3284 0.0377

JOB |

Energies

Energy Value Units
SCF Done: -498.968875044 Eh
Zero-point correction 0.179287 Eh
Thermal correction to Energy 0.191429 Eh
Thermal correction to Enthalpy 0.192373 Eh
Thermal correction to Gibbs Free Energy 0.140010 Eh
Sum of electronic and zero-point Energies -498.789588 Eh
Sum of electronic and thermal Energies -498.777446 Eh
Sum of electronic and thermal Enthalpies -498.776502 Eh
Sum of electronic and thermal Free Energies -498.828865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9644 2.1873 -1.9445 3.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1627 -61.9574 -62.8381 1.8019 2.5009 0.0658

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