GENERAL INFO

Title: 000221897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.171139263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4814 2.0999 0.0095 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9793 -67.7091 -84.5295 6.9769 0.0969 -2.6779

JOB |

Energies

Energy Value Units
SCF Done: -651.171149758 Eh
Zero-point correction 0.203211 Eh
Thermal correction to Energy 0.217360 Eh
Thermal correction to Enthalpy 0.218304 Eh
Thermal correction to Gibbs Free Energy 0.160511 Eh
Sum of electronic and zero-point Energies -650.967939 Eh
Sum of electronic and thermal Energies -650.953790 Eh
Sum of electronic and thermal Enthalpies -650.952845 Eh
Sum of electronic and thermal Free Energies -651.010639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6297 2.0478 0.2256 2.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7590 -73.8530 -84.7531 5.6389 0.8710 -0.6231

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