GENERAL INFO

Title: 000222772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2
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: -769.436747587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 0.0034 0.0982 0.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5817 -105.7420 -118.6816 -4.2979 0.4076 -1.3319

JOB |

Energies

Energy Value Units
SCF Done: -769.436757735 Eh
Zero-point correction 0.350706 Eh
Thermal correction to Energy 0.369104 Eh
Thermal correction to Enthalpy 0.370048 Eh
Thermal correction to Gibbs Free Energy 0.303335 Eh
Sum of electronic and zero-point Energies -769.086051 Eh
Sum of electronic and thermal Energies -769.067654 Eh
Sum of electronic and thermal Enthalpies -769.066710 Eh
Sum of electronic and thermal Free Energies -769.133423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 0.0084 0.0992 0.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8433 -104.3473 -118.7731 -0.8463 0.0152 0.0067

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