GENERAL INFO

Title: 000260931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158771
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: -575.055801926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7339 1.8365 2.2098 2.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7853 -70.5774 -70.8247 -9.2808 6.5256 -0.9925

JOB |

Energies

Energy Value Units
SCF Done: -575.055821842 Eh
Zero-point correction 0.195032 Eh
Thermal correction to Energy 0.205766 Eh
Thermal correction to Enthalpy 0.206710 Eh
Thermal correction to Gibbs Free Energy 0.157214 Eh
Sum of electronic and zero-point Energies -574.860790 Eh
Sum of electronic and thermal Energies -574.850056 Eh
Sum of electronic and thermal Enthalpies -574.849112 Eh
Sum of electronic and thermal Free Energies -574.898608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8061 -0.9083 2.7056 2.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9013 -69.8338 -71.7136 -11.0625 -2.6366 0.5041

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