GENERAL INFO

Title: 000083361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -885.064836549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5360 -0.2484 -1.1327 1.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3679 -106.9033 -136.5438 4.1209 2.7207 6.1478

JOB |

Energies

Energy Value Units
SCF Done: -885.064860501 Eh
Zero-point correction 0.324331 Eh
Thermal correction to Energy 0.342262 Eh
Thermal correction to Enthalpy 0.343207 Eh
Thermal correction to Gibbs Free Energy 0.278491 Eh
Sum of electronic and zero-point Energies -884.740529 Eh
Sum of electronic and thermal Energies -884.722598 Eh
Sum of electronic and thermal Enthalpies -884.721654 Eh
Sum of electronic and thermal Free Energies -884.786370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5539 0.2229 -1.1292 1.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9123 -107.3594 -136.5533 4.2994 -2.9209 -5.7032

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