GENERAL INFO

Title: 000191283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -961.618271649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6631 -2.5643 0.6105 3.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4854 -131.1358 -128.4696 -17.8530 2.5087 1.5179

JOB |

Energies

Energy Value Units
SCF Done: -961.618279810 Eh
Zero-point correction 0.366748 Eh
Thermal correction to Energy 0.384728 Eh
Thermal correction to Enthalpy 0.385672 Eh
Thermal correction to Gibbs Free Energy 0.321366 Eh
Sum of electronic and zero-point Energies -961.251532 Eh
Sum of electronic and thermal Energies -961.233552 Eh
Sum of electronic and thermal Enthalpies -961.232608 Eh
Sum of electronic and thermal Free Energies -961.296914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6360 2.5832 0.6043 3.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9275 -131.4662 -128.4788 -17.8110 -2.4354 -1.5815

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