GENERAL INFO

Title: 000018717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -846.733564166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1712 -0.4043 0.8504 0.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2761 -119.2662 -120.7610 8.8088 -9.2069 -5.8576

JOB |

Energies

Energy Value Units
SCF Done: -846.733527412 Eh
Zero-point correction 0.385012 Eh
Thermal correction to Energy 0.405212 Eh
Thermal correction to Enthalpy 0.406156 Eh
Thermal correction to Gibbs Free Energy 0.334430 Eh
Sum of electronic and zero-point Energies -846.348515 Eh
Sum of electronic and thermal Energies -846.328315 Eh
Sum of electronic and thermal Enthalpies -846.327371 Eh
Sum of electronic and thermal Free Energies -846.399097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 0.4208 -0.8505 0.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2805 -121.4022 -120.6933 -9.0412 9.9666 -4.7794

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