GENERAL INFO

Title: 000181190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106309
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: -808.201036185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2227 -1.2974 1.7151 7.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2384 -103.5362 -105.9688 3.9346 -4.4857 -1.3925

JOB |

Energies

Energy Value Units
SCF Done: -808.201010948 Eh
Zero-point correction 0.316575 Eh
Thermal correction to Energy 0.334335 Eh
Thermal correction to Enthalpy 0.335279 Eh
Thermal correction to Gibbs Free Energy 0.271971 Eh
Sum of electronic and zero-point Energies -807.884436 Eh
Sum of electronic and thermal Energies -807.866676 Eh
Sum of electronic and thermal Enthalpies -807.865732 Eh
Sum of electronic and thermal Free Energies -807.929040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2760 -1.3551 -1.4207 7.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4653 -103.5112 -105.7837 -4.3254 -3.4157 1.4109

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