GENERAL INFO

Title: 000231900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H35N
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: -874.751790613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3711 0.9798 -0.0923 1.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6200 -132.9182 -134.0669 0.6572 2.4639 1.9001

JOB |

Energies

Energy Value Units
SCF Done: -874.751742338 Eh
Zero-point correction 0.512254 Eh
Thermal correction to Energy 0.537059 Eh
Thermal correction to Enthalpy 0.538003 Eh
Thermal correction to Gibbs Free Energy 0.452843 Eh
Sum of electronic and zero-point Energies -874.239488 Eh
Sum of electronic and thermal Energies -874.214683 Eh
Sum of electronic and thermal Enthalpies -874.213739 Eh
Sum of electronic and thermal Free Energies -874.298900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3846 -0.9761 -0.0726 1.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3986 -133.1236 -133.9722 0.9700 -2.4443 -1.9031

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