GENERAL INFO

Title: 000052740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -868.751490096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2954 -0.6890 -0.6081 0.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4331 -126.2580 -125.5898 -3.4339 5.4150 -4.3347

JOB |

Energies

Energy Value Units
SCF Done: -868.751461674 Eh
Zero-point correction 0.400717 Eh
Thermal correction to Energy 0.421476 Eh
Thermal correction to Enthalpy 0.422420 Eh
Thermal correction to Gibbs Free Energy 0.349413 Eh
Sum of electronic and zero-point Energies -868.350744 Eh
Sum of electronic and thermal Energies -868.329985 Eh
Sum of electronic and thermal Enthalpies -868.329041 Eh
Sum of electronic and thermal Free Energies -868.402049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 -0.5608 0.6923 0.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5779 -126.1715 -126.7215 4.0331 5.5515 3.6639

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