GENERAL INFO

Title: 000080614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50528
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: -653.559957439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2659 -0.9975 0.8972 1.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9717 -84.0612 -82.6055 2.3731 -0.2849 0.8754

JOB |

Energies

Energy Value Units
SCF Done: -653.559974556 Eh
Zero-point correction 0.248324 Eh
Thermal correction to Energy 0.263824 Eh
Thermal correction to Enthalpy 0.264768 Eh
Thermal correction to Gibbs Free Energy 0.204011 Eh
Sum of electronic and zero-point Energies -653.311650 Eh
Sum of electronic and thermal Energies -653.296151 Eh
Sum of electronic and thermal Enthalpies -653.295207 Eh
Sum of electronic and thermal Free Energies -653.355963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2555 -1.0108 0.8852 1.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1725 -83.8455 -82.8044 2.5685 0.0975 0.9704

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