GENERAL INFO

Title: 000187150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -676.081380441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8422 -0.0824 0.3979 0.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5284 -101.8535 -98.2836 0.9339 0.1144 -1.5704

JOB |

Energies

Energy Value Units
SCF Done: -676.081339830 Eh
Zero-point correction 0.329923 Eh
Thermal correction to Energy 0.344898 Eh
Thermal correction to Enthalpy 0.345842 Eh
Thermal correction to Gibbs Free Energy 0.287233 Eh
Sum of electronic and zero-point Energies -675.751417 Eh
Sum of electronic and thermal Energies -675.736442 Eh
Sum of electronic and thermal Enthalpies -675.735498 Eh
Sum of electronic and thermal Free Energies -675.794107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8259 -0.2413 -0.3667 0.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7628 -100.5784 -99.4655 -0.8982 0.5535 2.2866

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