GENERAL INFO

Title: 000077098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -751.039658625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3266 -0.2785 0.0009 2.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4904 -106.7985 -112.4771 -4.0753 -0.0017 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -751.039651943 Eh
Zero-point correction 0.315880 Eh
Thermal correction to Energy 0.331437 Eh
Thermal correction to Enthalpy 0.332381 Eh
Thermal correction to Gibbs Free Energy 0.274259 Eh
Sum of electronic and zero-point Energies -750.723772 Eh
Sum of electronic and thermal Energies -750.708215 Eh
Sum of electronic and thermal Enthalpies -750.707271 Eh
Sum of electronic and thermal Free Energies -750.765393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3286 -0.2596 0.0008 2.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1041 -106.8528 -112.4769 -4.0032 -0.0026 -0.0071

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