GENERAL INFO

Title: 000273578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3
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: -575.104170101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5722 -0.2580 -0.9007 1.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2510 -70.4868 -68.9553 -10.7823 3.6540 3.0681

JOB |

Energies

Energy Value Units
SCF Done: -575.104202183 Eh
Zero-point correction 0.198247 Eh
Thermal correction to Energy 0.207825 Eh
Thermal correction to Enthalpy 0.208769 Eh
Thermal correction to Gibbs Free Energy 0.162467 Eh
Sum of electronic and zero-point Energies -574.905955 Eh
Sum of electronic and thermal Energies -574.896378 Eh
Sum of electronic and thermal Enthalpies -574.895433 Eh
Sum of electronic and thermal Free Energies -574.941735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5876 0.1929 0.9073 1.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3707 -71.7115 -68.6592 11.0908 -3.0239 3.0208

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