GENERAL INFO

Title: 000257530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2
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: -806.273451993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9404 -1.8770 0.5371 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1389 -112.6955 -118.3663 -0.3098 -1.9116 -3.8053

JOB |

Energies

Energy Value Units
SCF Done: -806.273473515 Eh
Zero-point correction 0.335720 Eh
Thermal correction to Energy 0.352683 Eh
Thermal correction to Enthalpy 0.353627 Eh
Thermal correction to Gibbs Free Energy 0.291755 Eh
Sum of electronic and zero-point Energies -805.937753 Eh
Sum of electronic and thermal Energies -805.920791 Eh
Sum of electronic and thermal Enthalpies -805.919847 Eh
Sum of electronic and thermal Free Energies -805.981718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9151 1.9186 -0.4209 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3441 -112.2967 -118.8065 0.4413 1.8706 -3.4332

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