GENERAL INFO

Title: 000004692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4770
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: -808.141994509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6413 -5.4715 -1.4925 7.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8700 -114.8961 -103.2676 -13.0506 -3.0231 -3.1480

JOB |

Energies

Energy Value Units
SCF Done: -808.141979266 Eh
Zero-point correction 0.316911 Eh
Thermal correction to Energy 0.334417 Eh
Thermal correction to Enthalpy 0.335361 Eh
Thermal correction to Gibbs Free Energy 0.272702 Eh
Sum of electronic and zero-point Energies -807.825068 Eh
Sum of electronic and thermal Energies -807.807563 Eh
Sum of electronic and thermal Enthalpies -807.806618 Eh
Sum of electronic and thermal Free Energies -807.869277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4797 5.6584 1.3950 7.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8036 -115.9494 -103.1572 13.7542 2.7974 -3.0380

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