GENERAL INFO

Title: 000170615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -654.803521740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0840 -0.2943 -1.8813 2.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9506 -86.4495 -89.3094 2.9730 -11.5902 10.1711

JOB |

Energies

Energy Value Units
SCF Done: -654.803525993 Eh
Zero-point correction 0.271269 Eh
Thermal correction to Energy 0.287208 Eh
Thermal correction to Enthalpy 0.288152 Eh
Thermal correction to Gibbs Free Energy 0.225224 Eh
Sum of electronic and zero-point Energies -654.532257 Eh
Sum of electronic and thermal Energies -654.516318 Eh
Sum of electronic and thermal Enthalpies -654.515374 Eh
Sum of electronic and thermal Free Energies -654.578302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0628 -0.6579 -1.8107 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9487 -84.3105 -90.5347 2.6715 -13.0139 8.5551

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