GENERAL INFO

Title: 000115072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -808.148182336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5850 2.3415 -0.8888 7.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0172 -115.5489 -109.7206 9.6463 -8.8262 4.0901

JOB |

Energies

Energy Value Units
SCF Done: -808.148154459 Eh
Zero-point correction 0.313487 Eh
Thermal correction to Energy 0.332084 Eh
Thermal correction to Enthalpy 0.333029 Eh
Thermal correction to Gibbs Free Energy 0.268487 Eh
Sum of electronic and zero-point Energies -807.834667 Eh
Sum of electronic and thermal Energies -807.816070 Eh
Sum of electronic and thermal Enthalpies -807.815126 Eh
Sum of electronic and thermal Free Energies -807.879668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5293 2.4797 0.9253 7.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2848 -116.1680 -109.7946 -9.9372 -8.7305 -4.3657

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