GENERAL INFO

Title: 000186750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 2
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: -957.860925059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6397 0.9483 -1.7302 2.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7170 -117.6382 -139.5729 3.5124 3.3366 4.4812

JOB |

Energies

Energy Value Units
SCF Done: -957.860936735 Eh
Zero-point correction 0.284829 Eh
Thermal correction to Energy 0.302084 Eh
Thermal correction to Enthalpy 0.303028 Eh
Thermal correction to Gibbs Free Energy 0.240664 Eh
Sum of electronic and zero-point Energies -957.576107 Eh
Sum of electronic and thermal Energies -957.558853 Eh
Sum of electronic and thermal Enthalpies -957.557909 Eh
Sum of electronic and thermal Free Energies -957.620273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6414 -0.9097 1.7492 2.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5920 -117.4757 -139.7693 -3.4913 -3.1615 4.0536

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