GENERAL INFO

Title: 000210262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -901.534380985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.9286 2.1453 -0.0187 25.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
175.0907 -111.4887 -104.3008 9.3772 -12.8600 11.5340

JOB |

Energies

Energy Value Units
SCF Done: -901.534325949 Eh
Zero-point correction 0.406155 Eh
Thermal correction to Energy 0.426314 Eh
Thermal correction to Enthalpy 0.427258 Eh
Thermal correction to Gibbs Free Energy 0.356040 Eh
Sum of electronic and zero-point Energies -901.128171 Eh
Sum of electronic and thermal Energies -901.108012 Eh
Sum of electronic and thermal Enthalpies -901.107068 Eh
Sum of electronic and thermal Free Energies -901.178286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7991 -1.0010 0.8178 21.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
160.2953 -95.9971 -120.5255 5.0724 7.1227 -1.2161

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