GENERAL INFO

Title: 000216143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126942
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: -1112.41093398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0041 2.7932 1.5159 3.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1743 -150.3633 -150.2285 8.1479 -1.3797 1.9275

JOB |

Energies

Energy Value Units
SCF Done: -1112.41089788 Eh
Zero-point correction 0.434300 Eh
Thermal correction to Energy 0.457924 Eh
Thermal correction to Enthalpy 0.458868 Eh
Thermal correction to Gibbs Free Energy 0.379097 Eh
Sum of electronic and zero-point Energies -1111.976597 Eh
Sum of electronic and thermal Energies -1111.952974 Eh
Sum of electronic and thermal Enthalpies -1111.952029 Eh
Sum of electronic and thermal Free Energies -1112.031801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2974 2.6819 -1.4948 3.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0252 -149.1440 -150.2450 -6.4859 -2.1643 -2.0206

Report data Creative Commons License
This HTML file Creative Commons License