GENERAL INFO

Title: 000044314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28829
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: -809.961870190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7485 0.0792 0.0001 0.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8702 -108.3515 -132.2852 -0.1508 -0.0002 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -809.961870609 Eh
Zero-point correction 0.320098 Eh
Thermal correction to Energy 0.336997 Eh
Thermal correction to Enthalpy 0.337942 Eh
Thermal correction to Gibbs Free Energy 0.274653 Eh
Sum of electronic and zero-point Energies -809.641773 Eh
Sum of electronic and thermal Energies -809.624873 Eh
Sum of electronic and thermal Enthalpies -809.623929 Eh
Sum of electronic and thermal Free Energies -809.687217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7474 -0.0873 -0.0001 0.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1239 -108.3451 -132.2848 0.1963 -0.0002 0.0002

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