GENERAL INFO

Title: 000135561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68856
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: -845.581440206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4916 -1.3701 -1.9352 5.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9011 -112.0727 -127.4558 -2.5124 4.5461 -0.0749

JOB |

Energies

Energy Value Units
SCF Done: -845.581468527 Eh
Zero-point correction 0.362797 Eh
Thermal correction to Energy 0.382142 Eh
Thermal correction to Enthalpy 0.383086 Eh
Thermal correction to Gibbs Free Energy 0.313134 Eh
Sum of electronic and zero-point Energies -845.218672 Eh
Sum of electronic and thermal Energies -845.199326 Eh
Sum of electronic and thermal Enthalpies -845.198382 Eh
Sum of electronic and thermal Free Energies -845.268335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3512 -1.8575 -1.8465 5.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6672 -112.9954 -127.4832 -4.5411 4.1837 -0.4354

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