GENERAL INFO

Title: 000253023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158629
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: -886.507002601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0614 -1.1781 -1.5026 1.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9661 -119.7309 -122.1263 3.9558 0.3181 -3.5135

JOB |

Energies

Energy Value Units
SCF Done: -886.506986149 Eh
Zero-point correction 0.357526 Eh
Thermal correction to Energy 0.378257 Eh
Thermal correction to Enthalpy 0.379201 Eh
Thermal correction to Gibbs Free Energy 0.305568 Eh
Sum of electronic and zero-point Energies -886.149460 Eh
Sum of electronic and thermal Energies -886.128729 Eh
Sum of electronic and thermal Enthalpies -886.127785 Eh
Sum of electronic and thermal Free Energies -886.201418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0989 1.1261 1.5396 1.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7709 -119.0046 -122.2783 -4.4420 -0.9590 -3.3691

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