GENERAL INFO

Title: 000044315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28845
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: -809.952111460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6988 -0.2340 -0.0765 0.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0818 -109.4127 -130.5519 0.3140 1.0965 0.1499

JOB |

Energies

Energy Value Units
SCF Done: -809.952165519 Eh
Zero-point correction 0.320595 Eh
Thermal correction to Energy 0.337241 Eh
Thermal correction to Enthalpy 0.338185 Eh
Thermal correction to Gibbs Free Energy 0.277276 Eh
Sum of electronic and zero-point Energies -809.631571 Eh
Sum of electronic and thermal Energies -809.614925 Eh
Sum of electronic and thermal Enthalpies -809.613980 Eh
Sum of electronic and thermal Free Energies -809.674889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7135 -0.1906 0.0598 0.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2217 -109.6332 -130.3726 -0.1305 1.1436 1.9188

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