GENERAL INFO

Title: 000145275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20
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: -734.977401370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 -0.6942 -0.0862 0.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5508 -105.9715 -109.0966 -0.7188 -6.0346 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -734.977453693 Eh
Zero-point correction 0.331223 Eh
Thermal correction to Energy 0.346681 Eh
Thermal correction to Enthalpy 0.347625 Eh
Thermal correction to Gibbs Free Energy 0.288472 Eh
Sum of electronic and zero-point Energies -734.646231 Eh
Sum of electronic and thermal Energies -734.630773 Eh
Sum of electronic and thermal Enthalpies -734.629828 Eh
Sum of electronic and thermal Free Energies -734.688982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0253 0.6940 -0.0828 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6232 -106.0006 -109.0818 -0.4199 6.0289 -0.1034

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