GENERAL INFO

Title: 000160632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101983
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: -846.745273577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4748 -0.8307 -1.1270 2.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5405 -121.8125 -128.2404 2.4717 -2.4976 -4.0926

JOB |

Energies

Energy Value Units
SCF Done: -846.745325335 Eh
Zero-point correction 0.385899 Eh
Thermal correction to Energy 0.405413 Eh
Thermal correction to Enthalpy 0.406357 Eh
Thermal correction to Gibbs Free Energy 0.337938 Eh
Sum of electronic and zero-point Energies -846.359426 Eh
Sum of electronic and thermal Energies -846.339913 Eh
Sum of electronic and thermal Enthalpies -846.338968 Eh
Sum of electronic and thermal Free Energies -846.407387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4757 -0.9040 1.0675 2.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9285 -122.5806 -127.7317 -2.0137 -2.8691 4.6136

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