GENERAL INFO

Title: 000298977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H35N3
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: -1022.12983895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2857 -0.0678 -1.3946 1.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0700 -145.7987 -146.1046 0.1572 -4.0236 -6.8240

JOB |

Energies

Energy Value Units
SCF Done: -1022.12985948 Eh
Zero-point correction 0.527291 Eh
Thermal correction to Energy 0.554353 Eh
Thermal correction to Enthalpy 0.555297 Eh
Thermal correction to Gibbs Free Energy 0.468213 Eh
Sum of electronic and zero-point Energies -1021.602568 Eh
Sum of electronic and thermal Energies -1021.575507 Eh
Sum of electronic and thermal Enthalpies -1021.574563 Eh
Sum of electronic and thermal Free Energies -1021.661647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2877 0.2502 1.3737 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0922 -147.4043 -144.3740 0.8496 3.4068 -6.7600

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