GENERAL INFO

Title: 000018710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13355
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: -883.907074837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6189 1.4365 -1.3226 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7700 -104.8643 -136.5275 -5.2924 5.8257 -3.1828

JOB |

Energies

Energy Value Units
SCF Done: -883.907067747 Eh
Zero-point correction 0.301908 Eh
Thermal correction to Energy 0.318243 Eh
Thermal correction to Enthalpy 0.319187 Eh
Thermal correction to Gibbs Free Energy 0.258485 Eh
Sum of electronic and zero-point Energies -883.605160 Eh
Sum of electronic and thermal Energies -883.588825 Eh
Sum of electronic and thermal Enthalpies -883.587881 Eh
Sum of electronic and thermal Free Energies -883.648582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6467 -1.4282 -1.3183 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7081 -105.2038 -136.5050 -5.2565 -5.8252 2.8697

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