GENERAL INFO

Title: 000018043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -887.563338778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3943 -1.0506 -0.2940 12.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4212 -106.6538 -120.8616 5.1574 -5.9199 2.3776

JOB |

Energies

Energy Value Units
SCF Done: -887.563398151 Eh
Zero-point correction 0.448257 Eh
Thermal correction to Energy 0.470766 Eh
Thermal correction to Enthalpy 0.471710 Eh
Thermal correction to Gibbs Free Energy 0.395207 Eh
Sum of electronic and zero-point Energies -887.115141 Eh
Sum of electronic and thermal Energies -887.092632 Eh
Sum of electronic and thermal Enthalpies -887.091688 Eh
Sum of electronic and thermal Free Energies -887.168191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3086 0.8125 0.4058 11.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6072 -106.1909 -121.5700 5.6871 3.6557 -1.8549

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