GENERAL INFO

Title: 000179146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 3
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: -959.168982512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5892 -0.7557 -0.5830 1.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8124 -118.0741 -126.8527 -0.6158 7.0332 -0.4115

JOB |

Energies

Energy Value Units
SCF Done: -959.168956440 Eh
Zero-point correction 0.318303 Eh
Thermal correction to Energy 0.337477 Eh
Thermal correction to Enthalpy 0.338421 Eh
Thermal correction to Gibbs Free Energy 0.265583 Eh
Sum of electronic and zero-point Energies -958.850654 Eh
Sum of electronic and thermal Energies -958.831479 Eh
Sum of electronic and thermal Enthalpies -958.830535 Eh
Sum of electronic and thermal Free Energies -958.903373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5748 -0.6829 0.6791 1.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1115 -117.8962 -125.6664 1.0244 7.5071 0.2210

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