GENERAL INFO

Title: 000292191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C33H23N
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: -1324.22895088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9486 -3.2921 0.1982 5.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4852 -183.1884 -192.2806 14.5953 4.4192 4.3780

JOB |

Energies

Energy Value Units
SCF Done: -1324.22894050 Eh
Zero-point correction 0.447565 Eh
Thermal correction to Energy 0.474792 Eh
Thermal correction to Enthalpy 0.475736 Eh
Thermal correction to Gibbs Free Energy 0.389460 Eh
Sum of electronic and zero-point Energies -1323.781375 Eh
Sum of electronic and thermal Energies -1323.754149 Eh
Sum of electronic and thermal Enthalpies -1323.753204 Eh
Sum of electronic and thermal Free Energies -1323.839481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6173 -3.6551 -0.1441 5.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3966 -185.9676 -192.8155 -15.0075 4.0848 -3.1757

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