GENERAL INFO

Title: 000094357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61826
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: -809.964762722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8678 1.5567 0.0478 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9311 -109.1078 -128.0365 -1.2294 -0.2507 -1.0292

JOB |

Energies

Energy Value Units
SCF Done: -809.964763647 Eh
Zero-point correction 0.321072 Eh
Thermal correction to Energy 0.337467 Eh
Thermal correction to Enthalpy 0.338411 Eh
Thermal correction to Gibbs Free Energy 0.277239 Eh
Sum of electronic and zero-point Energies -809.643692 Eh
Sum of electronic and thermal Energies -809.627297 Eh
Sum of electronic and thermal Enthalpies -809.626353 Eh
Sum of electronic and thermal Free Energies -809.687525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8709 1.5550 -0.0483 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0140 -109.2733 -128.0393 1.1011 -0.2198 1.0184

Report data Creative Commons License
This HTML file Creative Commons License