GENERAL INFO

Title: 000201960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 7
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: -1083.93225607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2091 -0.4857 0.9775 4.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1812 -129.5981 -154.7210 0.5572 -7.0238 -2.0459

JOB |

Energies

Energy Value Units
SCF Done: -1083.93225035 Eh
Zero-point correction 0.438873 Eh
Thermal correction to Energy 0.463671 Eh
Thermal correction to Enthalpy 0.464615 Eh
Thermal correction to Gibbs Free Energy 0.382004 Eh
Sum of electronic and zero-point Energies -1083.493377 Eh
Sum of electronic and thermal Energies -1083.468579 Eh
Sum of electronic and thermal Enthalpies -1083.467635 Eh
Sum of electronic and thermal Free Energies -1083.550247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2161 -0.4793 -0.9489 4.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1340 -129.5001 -154.8660 -0.9058 -6.8926 0.5529

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