GENERAL INFO

Title: 000190193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 1
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: -808.992490559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1632 -1.9248 -0.3645 1.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3512 -109.0655 -120.1028 8.5805 0.4848 0.1685

JOB |

Energies

Energy Value Units
SCF Done: -808.992492844 Eh
Zero-point correction 0.313653 Eh
Thermal correction to Energy 0.329745 Eh
Thermal correction to Enthalpy 0.330690 Eh
Thermal correction to Gibbs Free Energy 0.271099 Eh
Sum of electronic and zero-point Energies -808.678840 Eh
Sum of electronic and thermal Energies -808.662747 Eh
Sum of electronic and thermal Enthalpies -808.661803 Eh
Sum of electronic and thermal Free Energies -808.721394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1703 1.9205 -0.3834 1.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3473 -109.0442 -120.0901 8.2351 -0.5326 -0.3167

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