GENERAL INFO

Title: 000069718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.063334713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0993 3.2909 -0.6812 3.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0909 -77.0376 -70.8699 -7.8207 -0.6595 2.9143

JOB |

Energies

Energy Value Units
SCF Done: -575.063358015 Eh
Zero-point correction 0.193145 Eh
Thermal correction to Energy 0.205621 Eh
Thermal correction to Enthalpy 0.206565 Eh
Thermal correction to Gibbs Free Energy 0.154471 Eh
Sum of electronic and zero-point Energies -574.870213 Eh
Sum of electronic and thermal Energies -574.857737 Eh
Sum of electronic and thermal Enthalpies -574.856793 Eh
Sum of electronic and thermal Free Energies -574.908887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5494 3.2146 0.8176 3.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5710 -73.4206 -71.0933 10.7992 0.9969 -2.4641

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