GENERAL INFO

Title: 000103752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -849.110049644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2197 -1.4978 -3.8038 4.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9242 -122.7689 -134.5925 -4.0360 -7.7420 -6.4029

JOB |

Energies

Energy Value Units
SCF Done: -849.109974291 Eh
Zero-point correction 0.427655 Eh
Thermal correction to Energy 0.448622 Eh
Thermal correction to Enthalpy 0.449566 Eh
Thermal correction to Gibbs Free Energy 0.377755 Eh
Sum of electronic and zero-point Energies -848.682319 Eh
Sum of electronic and thermal Energies -848.661352 Eh
Sum of electronic and thermal Enthalpies -848.660408 Eh
Sum of electronic and thermal Free Energies -848.732220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1798 -1.2187 -3.9248 4.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1314 -121.7144 -135.8412 -3.5046 -8.3651 -5.2000

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