GENERAL INFO

Title: 000108846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3
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: -861.583024453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3279 1.3850 -0.9569 8.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6864 -126.6744 -121.2259 -5.3665 3.9367 4.0260

JOB |

Energies

Energy Value Units
SCF Done: -861.582950856 Eh
Zero-point correction 0.347050 Eh
Thermal correction to Energy 0.368044 Eh
Thermal correction to Enthalpy 0.368988 Eh
Thermal correction to Gibbs Free Energy 0.291931 Eh
Sum of electronic and zero-point Energies -861.235901 Eh
Sum of electronic and thermal Energies -861.214907 Eh
Sum of electronic and thermal Enthalpies -861.213963 Eh
Sum of electronic and thermal Free Energies -861.291019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3174 1.5347 0.8115 8.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9977 -125.7541 -122.1937 -6.8255 -3.3712 -4.5468

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