GENERAL INFO

Title: 000263160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167871
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: -497.729715812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5385 1.8238 0.2627 3.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3497 -60.0642 -56.2201 1.0794 -0.9178 1.0848

JOB |

Energies

Energy Value Units
SCF Done: -497.729718877 Eh
Zero-point correction 0.157774 Eh
Thermal correction to Energy 0.168756 Eh
Thermal correction to Enthalpy 0.169700 Eh
Thermal correction to Gibbs Free Energy 0.120043 Eh
Sum of electronic and zero-point Energies -497.571944 Eh
Sum of electronic and thermal Energies -497.560963 Eh
Sum of electronic and thermal Enthalpies -497.560018 Eh
Sum of electronic and thermal Free Energies -497.609676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6526 0.4286 1.5456 3.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5675 -57.5497 -58.6410 1.1962 0.4858 -2.0032

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