GENERAL INFO

Title: 000149273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.06068344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2813 -0.7792 0.8059 5.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5680 -77.5659 -150.0963 21.3766 11.8563 -3.8379

JOB |

Energies

Energy Value Units
SCF Done: -1019.06068162 Eh
Zero-point correction 0.477389 Eh
Thermal correction to Energy 0.502744 Eh
Thermal correction to Enthalpy 0.503688 Eh
Thermal correction to Gibbs Free Energy 0.421301 Eh
Sum of electronic and zero-point Energies -1018.583293 Eh
Sum of electronic and thermal Energies -1018.557938 Eh
Sum of electronic and thermal Enthalpies -1018.556994 Eh
Sum of electronic and thermal Free Energies -1018.639380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4570 -0.2215 0.6451 6.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5243 -78.8357 -150.1625 20.3963 13.3852 -0.0231

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