GENERAL INFO

Title: 000264404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163066
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: -885.071937343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0667 -0.7021 -3.3341 3.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1508 -125.5977 -126.8067 -5.6268 2.5470 2.0787

JOB |

Energies

Energy Value Units
SCF Done: -885.071954634 Eh
Zero-point correction 0.322038 Eh
Thermal correction to Energy 0.340129 Eh
Thermal correction to Enthalpy 0.341073 Eh
Thermal correction to Gibbs Free Energy 0.273570 Eh
Sum of electronic and zero-point Energies -884.749917 Eh
Sum of electronic and thermal Energies -884.731826 Eh
Sum of electronic and thermal Enthalpies -884.730882 Eh
Sum of electronic and thermal Free Energies -884.798384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8063 -0.7119 -2.9971 3.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5404 -123.0089 -127.9884 6.3501 2.5797 3.8921

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