GENERAL INFO

Title: 000216748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126178
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: -1054.49143161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1651 1.7497 2.8371 3.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8783 -146.4736 -134.9368 10.7141 24.4786 2.6615

JOB |

Energies

Energy Value Units
SCF Done: -1054.49138609 Eh
Zero-point correction 0.440278 Eh
Thermal correction to Energy 0.463866 Eh
Thermal correction to Enthalpy 0.464810 Eh
Thermal correction to Gibbs Free Energy 0.383121 Eh
Sum of electronic and zero-point Energies -1054.051108 Eh
Sum of electronic and thermal Energies -1054.027520 Eh
Sum of electronic and thermal Enthalpies -1054.026576 Eh
Sum of electronic and thermal Free Energies -1054.108265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 1.4143 -3.0150 3.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3926 -146.4789 -134.8062 -7.5095 25.1638 -2.1033

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