GENERAL INFO

Title: 000226323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146746
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: -651.169505392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9477 1.1460 1.2309 7.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1013 -79.6726 -82.2862 9.5865 2.7339 5.6050

JOB |

Energies

Energy Value Units
SCF Done: -651.169523934 Eh
Zero-point correction 0.202123 Eh
Thermal correction to Energy 0.216530 Eh
Thermal correction to Enthalpy 0.217474 Eh
Thermal correction to Gibbs Free Energy 0.160732 Eh
Sum of electronic and zero-point Energies -650.967401 Eh
Sum of electronic and thermal Energies -650.952994 Eh
Sum of electronic and thermal Enthalpies -650.952050 Eh
Sum of electronic and thermal Free Energies -651.008792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1053 0.0485 0.7809 7.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2055 -74.7994 -84.0577 7.3315 0.4461 5.3020

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