GENERAL INFO

Title: 000190196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 1
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: -810.176628139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2128 0.9704 -0.8645 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1234 -107.5247 -122.7049 -3.9312 -1.9628 2.0550

JOB |

Energies

Energy Value Units
SCF Done: -810.176677096 Eh
Zero-point correction 0.335798 Eh
Thermal correction to Energy 0.352623 Eh
Thermal correction to Enthalpy 0.353567 Eh
Thermal correction to Gibbs Free Energy 0.291963 Eh
Sum of electronic and zero-point Energies -809.840879 Eh
Sum of electronic and thermal Energies -809.824054 Eh
Sum of electronic and thermal Enthalpies -809.823110 Eh
Sum of electronic and thermal Free Energies -809.884714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1967 1.0220 0.8460 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5513 -107.6636 -122.8224 3.8644 -1.5077 -1.8372

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