GENERAL INFO

Title: 000065775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -830.708210229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4652 -0.6184 -0.0969 0.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4035 -125.9713 -118.8074 1.9475 1.1550 2.9009

JOB |

Energies

Energy Value Units
SCF Done: -830.708230949 Eh
Zero-point correction 0.397147 Eh
Thermal correction to Energy 0.416457 Eh
Thermal correction to Enthalpy 0.417401 Eh
Thermal correction to Gibbs Free Energy 0.348676 Eh
Sum of electronic and zero-point Energies -830.311084 Eh
Sum of electronic and thermal Energies -830.291774 Eh
Sum of electronic and thermal Enthalpies -830.290830 Eh
Sum of electronic and thermal Free Energies -830.359555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4234 0.6545 -0.0113 0.7796

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7960 -124.8391 -119.6526 2.1470 -0.7395 -3.6938

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