GENERAL INFO

Title: 000276081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O3
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: -497.786649638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2658 1.9225 1.0875 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4783 -59.2794 -58.4852 0.3184 0.0405 -3.9742

JOB |

Energies

Energy Value Units
SCF Done: -497.786640791 Eh
Zero-point correction 0.157704 Eh
Thermal correction to Energy 0.168445 Eh
Thermal correction to Enthalpy 0.169389 Eh
Thermal correction to Gibbs Free Energy 0.121063 Eh
Sum of electronic and zero-point Energies -497.628937 Eh
Sum of electronic and thermal Energies -497.618196 Eh
Sum of electronic and thermal Enthalpies -497.617252 Eh
Sum of electronic and thermal Free Energies -497.665578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2416 1.9633 -1.0648 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6231 -59.4152 -58.4961 0.0498 0.2328 3.9994

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