GENERAL INFO

Title: 000226496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N3
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: -980.525951094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9574 0.1982 1.1311 1.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3718 -153.0043 -133.5535 0.0039 -1.3968 -1.0229

JOB |

Energies

Energy Value Units
SCF Done: -980.525992633 Eh
Zero-point correction 0.454290 Eh
Thermal correction to Energy 0.479490 Eh
Thermal correction to Enthalpy 0.480434 Eh
Thermal correction to Gibbs Free Energy 0.396980 Eh
Sum of electronic and zero-point Energies -980.071703 Eh
Sum of electronic and thermal Energies -980.046503 Eh
Sum of electronic and thermal Enthalpies -980.045559 Eh
Sum of electronic and thermal Free Energies -980.129013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9564 1.1478 0.0160 1.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3293 -134.7016 -152.0781 1.3787 -1.3346 -4.2431

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