GENERAL INFO

Title: 000184215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 2
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: -886.480033899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0056 2.2082 -0.2836 2.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3330 -116.8823 -124.4266 -2.4840 2.7922 3.2249

JOB |

Energies

Energy Value Units
SCF Done: -886.480068855 Eh
Zero-point correction 0.357813 Eh
Thermal correction to Energy 0.378446 Eh
Thermal correction to Enthalpy 0.379390 Eh
Thermal correction to Gibbs Free Energy 0.305219 Eh
Sum of electronic and zero-point Energies -886.122256 Eh
Sum of electronic and thermal Energies -886.101623 Eh
Sum of electronic and thermal Enthalpies -886.100679 Eh
Sum of electronic and thermal Free Energies -886.174850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8975 -2.3128 -0.1723 2.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1744 -117.7832 -124.0795 -2.8769 -2.5921 -3.9120

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