GENERAL INFO

Title: 000093180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59598
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: -809.951807205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4569 0.2732 0.0991 0.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1019 -106.8973 -130.3364 2.4683 -1.0569 0.5957

JOB |

Energies

Energy Value Units
SCF Done: -809.951763017 Eh
Zero-point correction 0.319462 Eh
Thermal correction to Energy 0.336807 Eh
Thermal correction to Enthalpy 0.337751 Eh
Thermal correction to Gibbs Free Energy 0.274772 Eh
Sum of electronic and zero-point Energies -809.632301 Eh
Sum of electronic and thermal Energies -809.614956 Eh
Sum of electronic and thermal Enthalpies -809.614012 Eh
Sum of electronic and thermal Free Energies -809.676991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4649 -0.2596 -0.0995 0.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9066 -107.0875 -130.3846 -2.4084 0.6575 -0.0861

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