GENERAL INFO

Title: 000235614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O
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: -886.259066311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7208 1.7744 -1.1827 2.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6714 -118.3550 -126.4812 1.2472 -0.0431 0.7378

JOB |

Energies

Energy Value Units
SCF Done: -886.259050801 Eh
Zero-point correction 0.342261 Eh
Thermal correction to Energy 0.361721 Eh
Thermal correction to Enthalpy 0.362665 Eh
Thermal correction to Gibbs Free Energy 0.292498 Eh
Sum of electronic and zero-point Energies -885.916790 Eh
Sum of electronic and thermal Energies -885.897330 Eh
Sum of electronic and thermal Enthalpies -885.896385 Eh
Sum of electronic and thermal Free Energies -885.966553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 -1.9930 -0.8367 2.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6140 -119.2589 -125.8331 1.1512 -0.5073 -2.2057

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