GENERAL INFO

Title: 000189529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116971
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: -808.176903453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1607 -1.3579 1.0718 1.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6153 -101.9630 -111.6607 2.6892 -2.4123 4.4079

JOB |

Energies

Energy Value Units
SCF Done: -808.176886109 Eh
Zero-point correction 0.313865 Eh
Thermal correction to Energy 0.333315 Eh
Thermal correction to Enthalpy 0.334259 Eh
Thermal correction to Gibbs Free Energy 0.266637 Eh
Sum of electronic and zero-point Energies -807.863021 Eh
Sum of electronic and thermal Energies -807.843571 Eh
Sum of electronic and thermal Enthalpies -807.842627 Eh
Sum of electronic and thermal Free Energies -807.910249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1436 1.4679 0.9173 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7397 -103.2378 -110.1666 2.9947 2.9637 -5.2014

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