GENERAL INFO

Title: 000219302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3
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: -459.740758017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9257 0.3130 1.5298 2.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9819 -49.0773 -56.8514 0.3699 2.7858 -1.6464

JOB |

Energies

Energy Value Units
SCF Done: -459.740754237 Eh
Zero-point correction 0.157071 Eh
Thermal correction to Energy 0.164675 Eh
Thermal correction to Enthalpy 0.165619 Eh
Thermal correction to Gibbs Free Energy 0.125043 Eh
Sum of electronic and zero-point Energies -459.583683 Eh
Sum of electronic and thermal Energies -459.576079 Eh
Sum of electronic and thermal Enthalpies -459.575135 Eh
Sum of electronic and thermal Free Energies -459.615712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9679 0.0223 -1.5080 2.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0883 -48.7440 -56.9299 0.0205 2.7475 0.1299

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