GENERAL INFO

Title: 000298972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N3
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: -1018.51946651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3873 -0.2774 -1.3633 1.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4510 -148.6956 -139.2585 2.5237 0.0842 5.9768

JOB |

Energies

Energy Value Units
SCF Done: -1018.51945424 Eh
Zero-point correction 0.462767 Eh
Thermal correction to Energy 0.486109 Eh
Thermal correction to Enthalpy 0.487053 Eh
Thermal correction to Gibbs Free Energy 0.406012 Eh
Sum of electronic and zero-point Energies -1018.056687 Eh
Sum of electronic and thermal Energies -1018.033346 Eh
Sum of electronic and thermal Enthalpies -1018.032401 Eh
Sum of electronic and thermal Free Energies -1018.113442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4021 -0.1983 -1.3726 1.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9455 -148.8212 -138.7931 2.8212 0.1106 5.6016

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