GENERAL INFO

Title: 000194878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -732.097752140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2608 4.1792 -0.5663 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4340 -101.6028 -93.4744 -5.7161 -6.4020 -3.6725

JOB |

Energies

Energy Value Units
SCF Done: -732.097728169 Eh
Zero-point correction 0.302761 Eh
Thermal correction to Energy 0.321399 Eh
Thermal correction to Enthalpy 0.322343 Eh
Thermal correction to Gibbs Free Energy 0.255458 Eh
Sum of electronic and zero-point Energies -731.794967 Eh
Sum of electronic and thermal Energies -731.776329 Eh
Sum of electronic and thermal Enthalpies -731.775385 Eh
Sum of electronic and thermal Free Energies -731.842270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6359 -4.1578 0.4064 4.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8623 -99.1697 -95.0374 -6.1340 6.4505 5.4761

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