GENERAL INFO

Title: 000084699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54700
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: -497.774749200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0339 -0.4605 0.9735 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3197 -56.1016 -60.0902 -9.6216 5.7173 3.6745

JOB |

Energies

Energy Value Units
SCF Done: -497.774748009 Eh
Zero-point correction 0.156229 Eh
Thermal correction to Energy 0.168198 Eh
Thermal correction to Enthalpy 0.169142 Eh
Thermal correction to Gibbs Free Energy 0.115160 Eh
Sum of electronic and zero-point Energies -497.618519 Eh
Sum of electronic and thermal Energies -497.606550 Eh
Sum of electronic and thermal Enthalpies -497.605606 Eh
Sum of electronic and thermal Free Energies -497.659588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0443 -0.2425 1.0175 3.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7813 -56.5142 -60.4967 -10.1339 6.2187 3.6168

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