GENERAL INFO

Title: 000002341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -714.152117832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3532 0.9265 0.1172 0.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5726 -107.7065 -105.6258 -0.2326 1.4386 -5.5494

JOB |

Energies

Energy Value Units
SCF Done: -714.152095337 Eh
Zero-point correction 0.333249 Eh
Thermal correction to Energy 0.350520 Eh
Thermal correction to Enthalpy 0.351464 Eh
Thermal correction to Gibbs Free Energy 0.285958 Eh
Sum of electronic and zero-point Energies -713.818846 Eh
Sum of electronic and thermal Energies -713.801576 Eh
Sum of electronic and thermal Enthalpies -713.800632 Eh
Sum of electronic and thermal Free Energies -713.866138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3503 0.9209 0.1628 0.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5642 -107.2995 -106.1414 -0.2709 1.4638 -5.6106

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