GENERAL INFO

Title: 000144869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79733
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: -809.801022298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4012 -0.0324 -0.1875 1.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8353 -111.3163 -123.0625 -0.4635 -0.5283 -3.3396

JOB |

Energies

Energy Value Units
SCF Done: -809.801029680 Eh
Zero-point correction 0.317649 Eh
Thermal correction to Energy 0.335662 Eh
Thermal correction to Enthalpy 0.336606 Eh
Thermal correction to Gibbs Free Energy 0.271937 Eh
Sum of electronic and zero-point Energies -809.483380 Eh
Sum of electronic and thermal Energies -809.465367 Eh
Sum of electronic and thermal Enthalpies -809.464423 Eh
Sum of electronic and thermal Free Energies -809.529093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4008 0.0544 -0.1854 1.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1742 -111.2607 -123.1288 -0.3546 0.5323 3.2229

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