GENERAL INFO

Title: 000087636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55746
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: -809.960124487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2795 -0.1798 -0.0023 0.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1788 -108.2294 -131.4740 -2.7592 0.0553 0.2447

JOB |

Energies

Energy Value Units
SCF Done: -809.960136412 Eh
Zero-point correction 0.319657 Eh
Thermal correction to Energy 0.336052 Eh
Thermal correction to Enthalpy 0.336997 Eh
Thermal correction to Gibbs Free Energy 0.276615 Eh
Sum of electronic and zero-point Energies -809.640480 Eh
Sum of electronic and thermal Energies -809.624084 Eh
Sum of electronic and thermal Enthalpies -809.623140 Eh
Sum of electronic and thermal Free Energies -809.683521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2864 -0.1687 0.0011 0.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9947 -108.4326 -131.4766 2.4313 0.0036 -0.0001

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