GENERAL INFO

Title: 000282467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.491270142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1231 -1.7395 1.2895 2.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1285 -124.6752 -121.6491 1.3452 -0.7005 4.5242

JOB |

Energies

Energy Value Units
SCF Done: -886.491404429 Eh
Zero-point correction 0.362315 Eh
Thermal correction to Energy 0.379557 Eh
Thermal correction to Enthalpy 0.380502 Eh
Thermal correction to Gibbs Free Energy 0.317654 Eh
Sum of electronic and zero-point Energies -886.129089 Eh
Sum of electronic and thermal Energies -886.111847 Eh
Sum of electronic and thermal Enthalpies -886.110903 Eh
Sum of electronic and thermal Free Energies -886.173751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1357 -1.8227 1.1682 2.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0891 -125.2417 -121.0112 1.0865 -0.4434 4.2343

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