GENERAL INFO

Title: 000126500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65426
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: -809.939064028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3005 0.2743 -0.0116 0.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9004 -106.3996 -130.4762 -0.3675 0.5324 -1.3505

JOB |

Energies

Energy Value Units
SCF Done: -809.939058358 Eh
Zero-point correction 0.319991 Eh
Thermal correction to Energy 0.336890 Eh
Thermal correction to Enthalpy 0.337834 Eh
Thermal correction to Gibbs Free Energy 0.276407 Eh
Sum of electronic and zero-point Energies -809.619067 Eh
Sum of electronic and thermal Energies -809.602168 Eh
Sum of electronic and thermal Enthalpies -809.601224 Eh
Sum of electronic and thermal Free Energies -809.662652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 -0.2747 -0.0054 0.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9256 -106.3770 -130.5265 -0.3524 -0.5303 0.7664

Report data Creative Commons License
This HTML file Creative Commons License