GENERAL INFO

Title: 000290992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O
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: -885.045286396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1370 -0.0069 0.0000 5.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6007 -112.3446 -118.4293 -0.0534 -0.0125 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -885.045286385 Eh
Zero-point correction 0.319686 Eh
Thermal correction to Energy 0.337760 Eh
Thermal correction to Enthalpy 0.338704 Eh
Thermal correction to Gibbs Free Energy 0.273035 Eh
Sum of electronic and zero-point Energies -884.725600 Eh
Sum of electronic and thermal Energies -884.707527 Eh
Sum of electronic and thermal Enthalpies -884.706583 Eh
Sum of electronic and thermal Free Energies -884.772252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1370 0.0003 0.0000 5.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7134 -112.3446 -118.4293 -0.0020 0.0125 0.0023

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