GENERAL INFO

Title: 000295653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O
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: -1054.49501902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5173 -0.5743 -1.8056 5.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7080 -131.4428 -154.9709 9.3898 11.1440 6.4676

JOB |

Energies

Energy Value Units
SCF Done: -1054.49497664 Eh
Zero-point correction 0.439344 Eh
Thermal correction to Energy 0.463365 Eh
Thermal correction to Enthalpy 0.464309 Eh
Thermal correction to Gibbs Free Energy 0.384069 Eh
Sum of electronic and zero-point Energies -1054.055633 Eh
Sum of electronic and thermal Energies -1054.031612 Eh
Sum of electronic and thermal Enthalpies -1054.030668 Eh
Sum of electronic and thermal Free Energies -1054.110908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5904 -0.0369 1.6653 5.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8052 -133.3215 -155.5702 -9.5297 10.7739 -5.3764

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