GENERAL INFO

Title: 000117357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89587
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: -845.556402995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6266 1.1096 0.5489 2.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0960 -117.6682 -124.1401 6.7846 -3.4715 1.0468

JOB |

Energies

Energy Value Units
SCF Done: -845.556367775 Eh
Zero-point correction 0.365617 Eh
Thermal correction to Energy 0.382210 Eh
Thermal correction to Enthalpy 0.383155 Eh
Thermal correction to Gibbs Free Energy 0.320718 Eh
Sum of electronic and zero-point Energies -845.190750 Eh
Sum of electronic and thermal Energies -845.174157 Eh
Sum of electronic and thermal Enthalpies -845.173213 Eh
Sum of electronic and thermal Free Energies -845.235649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6271 1.2081 -0.2649 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6710 -117.7067 -124.6336 -6.1286 -4.8038 0.0321

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