GENERAL INFO

Title: 000190765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -806.998185133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6310 6.9471 3.7368 7.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8302 -118.8774 -106.9803 5.7268 -9.8305 -8.1623

JOB |

Energies

Energy Value Units
SCF Done: -806.998104627 Eh
Zero-point correction 0.295540 Eh
Thermal correction to Energy 0.312184 Eh
Thermal correction to Enthalpy 0.313128 Eh
Thermal correction to Gibbs Free Energy 0.252069 Eh
Sum of electronic and zero-point Energies -806.702564 Eh
Sum of electronic and thermal Energies -806.685921 Eh
Sum of electronic and thermal Enthalpies -806.684977 Eh
Sum of electronic and thermal Free Energies -806.746036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0573 -6.7889 4.0659 7.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3351 -116.9040 -107.3832 7.0421 8.4911 10.6162

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