GENERAL INFO

Title: 000004276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -651.138017569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6649 0.1569 0.5157 1.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1024 -81.8459 -82.0652 2.8846 -0.7914 -1.1247

JOB |

Energies

Energy Value Units
SCF Done: -651.138047964 Eh
Zero-point correction 0.203920 Eh
Thermal correction to Energy 0.217492 Eh
Thermal correction to Enthalpy 0.218436 Eh
Thermal correction to Gibbs Free Energy 0.162527 Eh
Sum of electronic and zero-point Energies -650.934128 Eh
Sum of electronic and thermal Energies -650.920556 Eh
Sum of electronic and thermal Enthalpies -650.919612 Eh
Sum of electronic and thermal Free Energies -650.975521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6261 0.0011 -0.6459 1.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6627 -81.7781 -82.1659 -2.2948 0.7653 0.9321

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