GENERAL INFO

Title: 000207980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -752.205922402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7187 -0.5174 0.1202 0.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8021 -108.8281 -110.3883 1.1392 -1.0606 -0.6193

JOB |

Energies

Energy Value Units
SCF Done: -752.205933199 Eh
Zero-point correction 0.341911 Eh
Thermal correction to Energy 0.358294 Eh
Thermal correction to Enthalpy 0.359238 Eh
Thermal correction to Gibbs Free Energy 0.297622 Eh
Sum of electronic and zero-point Energies -751.864022 Eh
Sum of electronic and thermal Energies -751.847640 Eh
Sum of electronic and thermal Enthalpies -751.846695 Eh
Sum of electronic and thermal Free Energies -751.908312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6904 0.5639 -0.0375 0.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0547 -108.4939 -110.5561 -1.1930 0.8515 -0.4081

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