GENERAL INFO

Title: 000272747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.150604139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3146 -1.2146 1.5417 1.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9768 -69.5745 -79.6049 0.0557 4.6843 -3.1973

JOB |

Energies

Energy Value Units
SCF Done: -613.150570143 Eh
Zero-point correction 0.198878 Eh
Thermal correction to Energy 0.211831 Eh
Thermal correction to Enthalpy 0.212776 Eh
Thermal correction to Gibbs Free Energy 0.157576 Eh
Sum of electronic and zero-point Energies -612.951692 Eh
Sum of electronic and thermal Energies -612.938739 Eh
Sum of electronic and thermal Enthalpies -612.937795 Eh
Sum of electronic and thermal Free Energies -612.992994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1724 1.2602 -1.5273 1.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1399 -69.5542 -79.6331 0.1157 -4.1576 -3.4824

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