GENERAL INFO

Title: 000055877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36851
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: -845.581170527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9706 0.6891 -2.0921 2.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5578 -127.1348 -117.8119 0.8411 -4.5509 -4.6570

JOB |

Energies

Energy Value Units
SCF Done: -845.581205447 Eh
Zero-point correction 0.365058 Eh
Thermal correction to Energy 0.383304 Eh
Thermal correction to Enthalpy 0.384248 Eh
Thermal correction to Gibbs Free Energy 0.319557 Eh
Sum of electronic and zero-point Energies -845.216147 Eh
Sum of electronic and thermal Energies -845.197901 Eh
Sum of electronic and thermal Enthalpies -845.196957 Eh
Sum of electronic and thermal Free Energies -845.261648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0024 0.6744 2.0817 2.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5262 -127.0299 -118.1547 -0.3167 -4.5138 4.6570

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