GENERAL INFO

Title: 000178276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104725
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: -845.541178551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4350 1.6195 -2.1169 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4841 -113.8981 -125.6315 -1.4945 4.8807 3.1648

JOB |

Energies

Energy Value Units
SCF Done: -845.541187905 Eh
Zero-point correction 0.360616 Eh
Thermal correction to Energy 0.380572 Eh
Thermal correction to Enthalpy 0.381516 Eh
Thermal correction to Gibbs Free Energy 0.309762 Eh
Sum of electronic and zero-point Energies -845.180572 Eh
Sum of electronic and thermal Energies -845.160616 Eh
Sum of electronic and thermal Enthalpies -845.159671 Eh
Sum of electronic and thermal Free Energies -845.231426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6457 1.7882 -1.9179 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9892 -115.4106 -124.9683 -1.9785 3.9697 4.8890

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