GENERAL INFO

Title: 000271908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O3
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: -960.444564614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3325 -2.6825 0.1544 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2657 -124.0235 -132.3864 -5.6669 -8.6120 4.3080

JOB |

Energies

Energy Value Units
SCF Done: -960.444554134 Eh
Zero-point correction 0.340315 Eh
Thermal correction to Energy 0.361203 Eh
Thermal correction to Enthalpy 0.362147 Eh
Thermal correction to Gibbs Free Energy 0.286827 Eh
Sum of electronic and zero-point Energies -960.104239 Eh
Sum of electronic and thermal Energies -960.083351 Eh
Sum of electronic and thermal Enthalpies -960.082407 Eh
Sum of electronic and thermal Free Energies -960.157727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0002 -2.6557 -1.2665 3.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2967 -119.0245 -134.0642 10.9323 -4.8201 0.2249

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