GENERAL INFO

Title: 000253597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O
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: -883.879733363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2108 1.1351 -0.1319 1.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6160 -116.8810 -128.6244 -1.5700 -2.9451 -6.7051

JOB |

Energies

Energy Value Units
SCF Done: -883.879743861 Eh
Zero-point correction 0.300745 Eh
Thermal correction to Energy 0.318465 Eh
Thermal correction to Enthalpy 0.319409 Eh
Thermal correction to Gibbs Free Energy 0.253732 Eh
Sum of electronic and zero-point Energies -883.578999 Eh
Sum of electronic and thermal Energies -883.561279 Eh
Sum of electronic and thermal Enthalpies -883.560334 Eh
Sum of electronic and thermal Free Energies -883.626012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3429 1.1065 0.0941 1.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7854 -114.4749 -130.8772 -1.6280 -3.0959 -3.7038

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