GENERAL INFO

Title: 000025172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2
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: -926.401200077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0875 0.2093 1.1170 1.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6111 -136.0989 -130.7253 -2.1603 -4.5297 0.2950

JOB |

Energies

Energy Value Units
SCF Done: -926.401232287 Eh
Zero-point correction 0.460244 Eh
Thermal correction to Energy 0.484729 Eh
Thermal correction to Enthalpy 0.485674 Eh
Thermal correction to Gibbs Free Energy 0.402815 Eh
Sum of electronic and zero-point Energies -925.940988 Eh
Sum of electronic and thermal Energies -925.916503 Eh
Sum of electronic and thermal Enthalpies -925.915559 Eh
Sum of electronic and thermal Free Energies -925.998418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0881 -0.2648 -1.1043 1.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2448 -135.9874 -130.8885 1.9552 4.2186 0.4492

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