GENERAL INFO

Title: 000043721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28123
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: -883.842149032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9935 -0.3563 -0.9750 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6386 -108.7597 -133.7865 -5.6353 -4.9827 -6.1391

JOB |

Energies

Energy Value Units
SCF Done: -883.842117806 Eh
Zero-point correction 0.302002 Eh
Thermal correction to Energy 0.318805 Eh
Thermal correction to Enthalpy 0.319750 Eh
Thermal correction to Gibbs Free Energy 0.258244 Eh
Sum of electronic and zero-point Energies -883.540116 Eh
Sum of electronic and thermal Energies -883.523312 Eh
Sum of electronic and thermal Enthalpies -883.522368 Eh
Sum of electronic and thermal Free Energies -883.583874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0080 -0.2968 -0.9650 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9041 -108.4020 -133.7136 -5.2941 -5.1524 -5.8391

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