GENERAL INFO

Title: 000098039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62224
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: -807.743789880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 3.9607 0.0230 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3154 -111.9119 -124.1219 0.0056 -1.5813 0.0499

JOB |

Energies

Energy Value Units
SCF Done: -807.743790331 Eh
Zero-point correction 0.289130 Eh
Thermal correction to Energy 0.305702 Eh
Thermal correction to Enthalpy 0.306646 Eh
Thermal correction to Gibbs Free Energy 0.242293 Eh
Sum of electronic and zero-point Energies -807.454661 Eh
Sum of electronic and thermal Energies -807.438089 Eh
Sum of electronic and thermal Enthalpies -807.437144 Eh
Sum of electronic and thermal Free Energies -807.501497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.9607 -0.0020 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2533 -112.3056 -124.1851 0.0004 -0.2370 -0.0136

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