GENERAL INFO

Title: 000185998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110760
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: -809.947684063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 -1.1236 -0.0250 1.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3922 -106.3659 -130.8026 -0.7738 0.1891 -1.3190

JOB |

Energies

Energy Value Units
SCF Done: -809.947668107 Eh
Zero-point correction 0.320179 Eh
Thermal correction to Energy 0.337018 Eh
Thermal correction to Enthalpy 0.337962 Eh
Thermal correction to Gibbs Free Energy 0.276973 Eh
Sum of electronic and zero-point Energies -809.627489 Eh
Sum of electronic and thermal Energies -809.610650 Eh
Sum of electronic and thermal Enthalpies -809.609706 Eh
Sum of electronic and thermal Free Energies -809.670695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 1.1147 -0.0447 1.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3618 -106.6328 -130.8342 -0.7842 0.1268 0.9896

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