GENERAL INFO

Title: 000079706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.159976293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4025 -1.7761 -1.4004 2.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4436 -68.2672 -84.2176 -8.2714 6.6068 -0.3182

JOB |

Energies

Energy Value Units
SCF Done: -613.159973611 Eh
Zero-point correction 0.198526 Eh
Thermal correction to Energy 0.211009 Eh
Thermal correction to Enthalpy 0.211953 Eh
Thermal correction to Gibbs Free Energy 0.157674 Eh
Sum of electronic and zero-point Energies -612.961448 Eh
Sum of electronic and thermal Energies -612.948965 Eh
Sum of electronic and thermal Enthalpies -612.948021 Eh
Sum of electronic and thermal Free Energies -613.002300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3952 -1.7764 -1.4022 2.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4718 -68.3842 -84.2910 -8.5080 6.4011 -0.3328

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