GENERAL INFO

Title: 000115788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -653.576572524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5358 -1.4215 2.2946 2.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7921 -80.2865 -85.4529 1.8959 -10.0591 6.3070

JOB |

Energies

Energy Value Units
SCF Done: -653.576586296 Eh
Zero-point correction 0.249371 Eh
Thermal correction to Energy 0.264369 Eh
Thermal correction to Enthalpy 0.265313 Eh
Thermal correction to Gibbs Free Energy 0.205318 Eh
Sum of electronic and zero-point Energies -653.327215 Eh
Sum of electronic and thermal Energies -653.312217 Eh
Sum of electronic and thermal Enthalpies -653.311273 Eh
Sum of electronic and thermal Free Energies -653.371269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5852 1.0588 -2.4719 2.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8173 -78.4659 -86.6908 -0.1628 9.6075 5.2778

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