GENERAL INFO

Title: 000190200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18
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: -809.981328700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2287 -0.0755 -0.0792 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0689 -109.7755 -129.5101 -0.2388 0.9947 1.1302

JOB |

Energies

Energy Value Units
SCF Done: -809.981308927 Eh
Zero-point correction 0.323595 Eh
Thermal correction to Energy 0.339012 Eh
Thermal correction to Enthalpy 0.339956 Eh
Thermal correction to Gibbs Free Energy 0.282155 Eh
Sum of electronic and zero-point Energies -809.657714 Eh
Sum of electronic and thermal Energies -809.642297 Eh
Sum of electronic and thermal Enthalpies -809.641353 Eh
Sum of electronic and thermal Free Energies -809.699154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2292 -0.0606 -0.0804 1.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4526 -109.7989 -129.4805 -0.3165 1.0191 1.3280

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