GENERAL INFO

Title: 000288142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O2
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: -885.289809729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6611 2.9395 -1.3229 3.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0427 -115.9108 -125.5067 -0.0385 9.0294 4.7343

JOB |

Energies

Energy Value Units
SCF Done: -885.289730726 Eh
Zero-point correction 0.338350 Eh
Thermal correction to Energy 0.357041 Eh
Thermal correction to Enthalpy 0.357985 Eh
Thermal correction to Gibbs Free Energy 0.289783 Eh
Sum of electronic and zero-point Energies -884.951381 Eh
Sum of electronic and thermal Energies -884.932690 Eh
Sum of electronic and thermal Enthalpies -884.931746 Eh
Sum of electronic and thermal Free Energies -884.999948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7115 -2.7833 1.6054 3.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2480 -115.0477 -126.0526 -0.6796 -9.2464 3.9969

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