GENERAL INFO

Title: 000105086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -883.797332806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9542 -2.0177 0.3770 2.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3247 -125.9171 -130.1952 -10.5237 0.2323 0.5602

JOB |

Energies

Energy Value Units
SCF Done: -883.797332197 Eh
Zero-point correction 0.301114 Eh
Thermal correction to Energy 0.318031 Eh
Thermal correction to Enthalpy 0.318975 Eh
Thermal correction to Gibbs Free Energy 0.256485 Eh
Sum of electronic and zero-point Energies -883.496218 Eh
Sum of electronic and thermal Energies -883.479302 Eh
Sum of electronic and thermal Enthalpies -883.478357 Eh
Sum of electronic and thermal Free Energies -883.540847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9385 -2.0323 0.3797 2.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3375 -125.8552 -130.1987 -10.3592 0.3102 0.5185

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