GENERAL INFO

Title: 000138500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72063
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: -613.171827231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7932 -2.3743 -0.0063 4.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5203 -73.7113 -78.8954 4.4957 0.0227 0.0175

JOB |

Energies

Energy Value Units
SCF Done: -613.171827365 Eh
Zero-point correction 0.199671 Eh
Thermal correction to Energy 0.212531 Eh
Thermal correction to Enthalpy 0.213475 Eh
Thermal correction to Gibbs Free Energy 0.159234 Eh
Sum of electronic and zero-point Energies -612.972156 Eh
Sum of electronic and thermal Energies -612.959296 Eh
Sum of electronic and thermal Enthalpies -612.958352 Eh
Sum of electronic and thermal Free Energies -613.012594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7958 -2.3702 0.0011 4.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4433 -73.9788 -78.8954 5.0053 0.0016 -0.0019

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