GENERAL INFO

Title: 000143533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77879
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: -654.811611008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8001 -0.9785 1.6050 4.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0539 -89.3114 -82.3556 10.5657 7.5203 -0.4465

JOB |

Energies

Energy Value Units
SCF Done: -654.811619176 Eh
Zero-point correction 0.272503 Eh
Thermal correction to Energy 0.287911 Eh
Thermal correction to Enthalpy 0.288856 Eh
Thermal correction to Gibbs Free Energy 0.227271 Eh
Sum of electronic and zero-point Energies -654.539116 Eh
Sum of electronic and thermal Energies -654.523708 Eh
Sum of electronic and thermal Enthalpies -654.522764 Eh
Sum of electronic and thermal Free Energies -654.584349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8187 -0.8779 1.6187 4.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7742 -89.4852 -82.3646 10.8753 7.2090 -0.0346

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