GENERAL INFO

Title: Phenalene_Cyclobutane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494943
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean: Lin, Audrey
Formula: C33H39
Calculation type: Geometry optimization Minimum
Method(s): mpw1pw91 nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1280.29968733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1240 -146.1216 -187.5742 -0.0012 -0.0038 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1280.29968733 Eh
Zero-point correction 0.635098 Eh
Thermal correction to Energy 0.665096 Eh
Thermal correction to Enthalpy 0.666040 Eh
Thermal correction to Gibbs Free Energy 0.580723 Eh
Sum of electronic and zero-point Energies -1279.664590 Eh
Sum of electronic and thermal Energies -1279.634592 Eh
Sum of electronic and thermal Enthalpies -1279.633648 Eh
Sum of electronic and thermal Free Energies -1279.718964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0003 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1240 -146.1216 -187.5742 -0.0012 -0.0038 0.0000

Report data Creative Commons License
This HTML file Creative Commons License