GENERAL INFO

Title: 000090417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -884.046722664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7095 -0.9612 0.2085 1.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2117 -109.2615 -121.2290 -0.0240 0.7893 -13.4976

JOB |

Energies

Energy Value Units
SCF Done: -884.046740864 Eh
Zero-point correction 0.380012 Eh
Thermal correction to Energy 0.401206 Eh
Thermal correction to Enthalpy 0.402150 Eh
Thermal correction to Gibbs Free Energy 0.330086 Eh
Sum of electronic and zero-point Energies -883.666729 Eh
Sum of electronic and thermal Energies -883.645535 Eh
Sum of electronic and thermal Enthalpies -883.644591 Eh
Sum of electronic and thermal Free Energies -883.716655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2951 -0.7869 -0.1999 1.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.4619 -100.6065 -129.9564 0.2972 -0.0309 -1.4334

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