GENERAL INFO

Title: 000271480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172019
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: -886.448540763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3557 -0.5541 0.6001 4.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6483 -118.1225 -125.3195 2.3729 -3.8189 -1.9656

JOB |

Energies

Energy Value Units
SCF Done: -886.448489163 Eh
Zero-point correction 0.358091 Eh
Thermal correction to Energy 0.378225 Eh
Thermal correction to Enthalpy 0.379169 Eh
Thermal correction to Gibbs Free Energy 0.309617 Eh
Sum of electronic and zero-point Energies -886.090398 Eh
Sum of electronic and thermal Energies -886.070264 Eh
Sum of electronic and thermal Enthalpies -886.069320 Eh
Sum of electronic and thermal Free Energies -886.138872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3854 -0.4406 -0.4658 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5042 -117.8966 -125.3909 -2.6370 -4.2012 1.7524

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