GENERAL INFO

Title: 000064601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -884.379012785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1177 1.4800 0.0110 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3038 -109.9393 -119.9297 -10.0824 -0.0019 -0.3186

JOB |

Energies

Energy Value Units
SCF Done: -884.379094290 Eh
Zero-point correction 0.335504 Eh
Thermal correction to Energy 0.351266 Eh
Thermal correction to Enthalpy 0.352210 Eh
Thermal correction to Gibbs Free Energy 0.292861 Eh
Sum of electronic and zero-point Energies -884.043590 Eh
Sum of electronic and thermal Energies -884.027828 Eh
Sum of electronic and thermal Enthalpies -884.026884 Eh
Sum of electronic and thermal Free Energies -884.086234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1033 1.5097 -0.0085 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2675 -110.2350 -119.9344 -10.4168 0.0392 -0.0177

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