GENERAL INFO

Title: 000197055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -807.765100148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0410 1.3035 -0.1068 2.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3810 -93.4974 -123.4956 -2.2793 0.4834 -2.1734

JOB |

Energies

Energy Value Units
SCF Done: -807.765093736 Eh
Zero-point correction 0.289375 Eh
Thermal correction to Energy 0.305681 Eh
Thermal correction to Enthalpy 0.306625 Eh
Thermal correction to Gibbs Free Energy 0.246195 Eh
Sum of electronic and zero-point Energies -807.475718 Eh
Sum of electronic and thermal Energies -807.459413 Eh
Sum of electronic and thermal Enthalpies -807.458469 Eh
Sum of electronic and thermal Free Energies -807.518899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1260 1.1653 -0.0008 2.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9891 -93.8094 -123.6559 -2.9502 0.0023 0.0010

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