GENERAL INFO

Title: 000018362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 37 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -930.393379906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5329 1.6602 -1.5909 11.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0551 -121.4240 -125.6473 -8.8377 5.0476 2.0814

JOB |

Energies

Energy Value Units
SCF Done: -930.393180676 Eh
Zero-point correction 0.543204 Eh
Thermal correction to Energy 0.567539 Eh
Thermal correction to Enthalpy 0.568484 Eh
Thermal correction to Gibbs Free Energy 0.489919 Eh
Sum of electronic and zero-point Energies -929.849977 Eh
Sum of electronic and thermal Energies -929.825641 Eh
Sum of electronic and thermal Enthalpies -929.824697 Eh
Sum of electronic and thermal Free Energies -929.903261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1933 -0.7013 0.6278 11.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1385 -122.1588 -126.3620 5.3262 -0.7548 2.8099

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