GENERAL INFO

Title: 000017770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3
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: -941.226187237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2364 2.5645 3.5604 4.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8719 -145.4349 -141.6789 -2.9168 -0.3958 -9.2004

JOB |

Energies

Energy Value Units
SCF Done: -941.226114937 Eh
Zero-point correction 0.425146 Eh
Thermal correction to Energy 0.448267 Eh
Thermal correction to Enthalpy 0.449211 Eh
Thermal correction to Gibbs Free Energy 0.372162 Eh
Sum of electronic and zero-point Energies -940.800968 Eh
Sum of electronic and thermal Energies -940.777848 Eh
Sum of electronic and thermal Enthalpies -940.776904 Eh
Sum of electronic and thermal Free Energies -940.853953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1603 3.2454 2.9839 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7810 -149.0739 -138.5372 -3.2882 0.9982 -8.3973

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