GENERAL INFO

Title: 000033931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -497.781875193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7191 2.3200 -0.1281 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4275 -63.5986 -58.2615 1.4812 0.2575 0.0931

JOB |

Energies

Energy Value Units
SCF Done: -497.781881307 Eh
Zero-point correction 0.158486 Eh
Thermal correction to Energy 0.169313 Eh
Thermal correction to Enthalpy 0.170257 Eh
Thermal correction to Gibbs Free Energy 0.122053 Eh
Sum of electronic and zero-point Energies -497.623395 Eh
Sum of electronic and thermal Energies -497.612568 Eh
Sum of electronic and thermal Enthalpies -497.611624 Eh
Sum of electronic and thermal Free Energies -497.659828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7018 -2.3264 0.1049 2.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4667 -63.7574 -58.2617 -1.5456 -0.2635 0.0632

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