GENERAL INFO

Title: 000212027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O2
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: -1112.42442665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3978 -0.7144 4.7091 4.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7967 -145.5252 -152.6135 5.9704 -35.2768 -3.7394

JOB |

Energies

Energy Value Units
SCF Done: -1112.42442315 Eh
Zero-point correction 0.435227 Eh
Thermal correction to Energy 0.457590 Eh
Thermal correction to Enthalpy 0.458534 Eh
Thermal correction to Gibbs Free Energy 0.380587 Eh
Sum of electronic and zero-point Energies -1111.989196 Eh
Sum of electronic and thermal Energies -1111.966833 Eh
Sum of electronic and thermal Enthalpies -1111.965889 Eh
Sum of electronic and thermal Free Energies -1112.043836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3374 -0.8193 -4.7097 4.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4274 -145.2709 -153.9342 -6.6002 -34.4739 3.6557

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