GENERAL INFO

Title: 000297225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189118
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: -651.157001877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4444 4.6417 0.9918 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1038 -88.3034 -81.8254 6.0330 5.2619 -1.6293

JOB |

Energies

Energy Value Units
SCF Done: -651.157004570 Eh
Zero-point correction 0.204696 Eh
Thermal correction to Energy 0.218071 Eh
Thermal correction to Enthalpy 0.219016 Eh
Thermal correction to Gibbs Free Energy 0.163347 Eh
Sum of electronic and zero-point Energies -650.952309 Eh
Sum of electronic and thermal Energies -650.938933 Eh
Sum of electronic and thermal Enthalpies -650.937989 Eh
Sum of electronic and thermal Free Energies -650.993658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5266 -4.0541 -2.4526 4.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7262 -87.9370 -83.6496 9.4160 0.8222 -3.9567

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