GENERAL INFO

Title: 000238475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2
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: -807.484132360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6323 1.0718 0.8277 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0783 -107.9417 -115.2816 0.6270 -1.2815 -1.6195

JOB |

Energies

Energy Value Units
SCF Done: -807.484106094 Eh
Zero-point correction 0.357691 Eh
Thermal correction to Energy 0.375855 Eh
Thermal correction to Enthalpy 0.376799 Eh
Thermal correction to Gibbs Free Energy 0.305805 Eh
Sum of electronic and zero-point Energies -807.126415 Eh
Sum of electronic and thermal Energies -807.108251 Eh
Sum of electronic and thermal Enthalpies -807.107307 Eh
Sum of electronic and thermal Free Energies -807.178301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4764 1.1711 0.9739 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0861 -108.0119 -115.5398 2.0340 -1.1348 -0.2296

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