GENERAL INFO

Title: 000197051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117214
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: -807.769644895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2040 1.3646 0.0000 1.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8907 -101.5119 -123.5611 10.9401 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -807.769642429 Eh
Zero-point correction 0.289018 Eh
Thermal correction to Energy 0.305427 Eh
Thermal correction to Enthalpy 0.306371 Eh
Thermal correction to Gibbs Free Energy 0.245641 Eh
Sum of electronic and zero-point Energies -807.480625 Eh
Sum of electronic and thermal Energies -807.464216 Eh
Sum of electronic and thermal Enthalpies -807.463272 Eh
Sum of electronic and thermal Free Energies -807.524002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2151 -1.3630 0.0000 1.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7350 -101.7907 -123.5611 -10.7933 -0.0008 -0.0005

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