GENERAL INFO

Title: 000026735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4
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: -957.262199855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8083 -0.1761 -0.0315 1.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5390 -129.2121 -136.4101 -8.9758 -9.5679 3.1893

JOB |

Energies

Energy Value Units
SCF Done: -957.262158842 Eh
Zero-point correction 0.417759 Eh
Thermal correction to Energy 0.439503 Eh
Thermal correction to Enthalpy 0.440447 Eh
Thermal correction to Gibbs Free Energy 0.361002 Eh
Sum of electronic and zero-point Energies -956.844400 Eh
Sum of electronic and thermal Energies -956.822656 Eh
Sum of electronic and thermal Enthalpies -956.821712 Eh
Sum of electronic and thermal Free Energies -956.901157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8081 -0.1805 0.0308 1.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5553 -129.5057 -136.0715 8.4331 -10.0534 -3.4588

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