GENERAL INFO

Title: 000110802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20
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: -696.959372450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7497 0.2139 -0.1206 0.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8190 -102.7752 -103.8636 -1.5496 2.5323 -1.3714

JOB |

Energies

Energy Value Units
SCF Done: -696.959392884 Eh
Zero-point correction 0.325383 Eh
Thermal correction to Energy 0.341030 Eh
Thermal correction to Enthalpy 0.341974 Eh
Thermal correction to Gibbs Free Energy 0.280866 Eh
Sum of electronic and zero-point Energies -696.634010 Eh
Sum of electronic and thermal Energies -696.618363 Eh
Sum of electronic and thermal Enthalpies -696.617419 Eh
Sum of electronic and thermal Free Energies -696.678527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7379 -0.2053 -0.1899 0.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5897 -103.2324 -103.7568 -1.2600 -2.7510 1.3502

Report data Creative Commons License
This HTML file Creative Commons License