GENERAL INFO

Title: 000115856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1
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: -829.531887294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3597 0.4946 -0.5765 0.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2843 -117.2077 -128.7421 -1.6787 -0.9740 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -829.531905581 Eh
Zero-point correction 0.378149 Eh
Thermal correction to Energy 0.395331 Eh
Thermal correction to Enthalpy 0.396275 Eh
Thermal correction to Gibbs Free Energy 0.333407 Eh
Sum of electronic and zero-point Energies -829.153757 Eh
Sum of electronic and thermal Energies -829.136575 Eh
Sum of electronic and thermal Enthalpies -829.135631 Eh
Sum of electronic and thermal Free Energies -829.198499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3706 0.4940 -0.5699 0.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3695 -117.2317 -128.7277 -1.5812 -1.1569 0.0996

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