GENERAL INFO

Title: 000010641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7475
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: -829.510396565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9974 -0.1153 0.3545 1.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8799 -122.6721 -114.0293 5.5455 -0.6977 -0.8157

JOB |

Energies

Energy Value Units
SCF Done: -829.510372780 Eh
Zero-point correction 0.374108 Eh
Thermal correction to Energy 0.393195 Eh
Thermal correction to Enthalpy 0.394139 Eh
Thermal correction to Gibbs Free Energy 0.325249 Eh
Sum of electronic and zero-point Energies -829.136265 Eh
Sum of electronic and thermal Energies -829.117178 Eh
Sum of electronic and thermal Enthalpies -829.116233 Eh
Sum of electronic and thermal Free Energies -829.185124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9875 -0.0880 -0.3883 1.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4066 -122.4825 -114.0744 -5.6697 -1.0986 0.4667

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