GENERAL INFO

Title: 000095885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60634
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: -845.515011463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1510 -0.9198 3.6976 3.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0235 -116.3589 -133.4340 -0.3117 1.5586 5.3016

JOB |

Energies

Energy Value Units
SCF Done: -845.515030631 Eh
Zero-point correction 0.359174 Eh
Thermal correction to Energy 0.379665 Eh
Thermal correction to Enthalpy 0.380609 Eh
Thermal correction to Gibbs Free Energy 0.307971 Eh
Sum of electronic and zero-point Energies -845.155857 Eh
Sum of electronic and thermal Energies -845.135365 Eh
Sum of electronic and thermal Enthalpies -845.134421 Eh
Sum of electronic and thermal Free Energies -845.207059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1019 0.7321 -3.7407 3.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1071 -115.8666 -134.0929 0.1429 -1.1274 4.4270

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