GENERAL INFO

Title: 000055850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2
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: -845.570118165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0462 0.7592 0.7857 2.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3048 -120.7158 -124.1660 1.1271 1.8852 -3.7964

JOB |

Energies

Energy Value Units
SCF Done: -845.570147694 Eh
Zero-point correction 0.364150 Eh
Thermal correction to Energy 0.382356 Eh
Thermal correction to Enthalpy 0.383300 Eh
Thermal correction to Gibbs Free Energy 0.318170 Eh
Sum of electronic and zero-point Energies -845.205997 Eh
Sum of electronic and thermal Energies -845.187792 Eh
Sum of electronic and thermal Enthalpies -845.186848 Eh
Sum of electronic and thermal Free Energies -845.251977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0361 -0.7450 0.8243 2.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0958 -120.5144 -124.5491 0.8811 -1.8313 3.7269

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