GENERAL INFO

Title: 000216498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O
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: -999.216096633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7583 -1.0560 -3.7625 3.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6911 -133.6631 -146.8195 -0.8429 -4.0399 -8.3655

JOB |

Energies

Energy Value Units
SCF Done: -999.216115789 Eh
Zero-point correction 0.423894 Eh
Thermal correction to Energy 0.446152 Eh
Thermal correction to Enthalpy 0.447097 Eh
Thermal correction to Gibbs Free Energy 0.369815 Eh
Sum of electronic and zero-point Energies -998.792222 Eh
Sum of electronic and thermal Energies -998.769963 Eh
Sum of electronic and thermal Enthalpies -998.769019 Eh
Sum of electronic and thermal Free Energies -998.846301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5387 0.5836 -3.9009 3.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1396 -131.5287 -149.0801 -0.3373 1.8702 6.3477

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