GENERAL INFO

Title: 000026316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -866.383152874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9540 -0.0591 -0.3560 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5968 -125.9841 -123.0936 -0.9410 -2.1234 -0.6316

JOB |

Energies

Energy Value Units
SCF Done: -866.383175914 Eh
Zero-point correction 0.356918 Eh
Thermal correction to Energy 0.376706 Eh
Thermal correction to Enthalpy 0.377650 Eh
Thermal correction to Gibbs Free Energy 0.306206 Eh
Sum of electronic and zero-point Energies -866.026258 Eh
Sum of electronic and thermal Energies -866.006470 Eh
Sum of electronic and thermal Enthalpies -866.005526 Eh
Sum of electronic and thermal Free Energies -866.076970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9576 0.0209 0.3300 2.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3138 -126.0559 -123.1002 0.3909 -1.8706 0.6204

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