GENERAL INFO

Title: 000250682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2
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: -655.258547037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4068 0.0085 -0.0567 0.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5005 -96.6967 -96.6074 -1.6473 1.6734 -0.5897

JOB |

Energies

Energy Value Units
SCF Done: -655.258539231 Eh
Zero-point correction 0.333245 Eh
Thermal correction to Energy 0.349371 Eh
Thermal correction to Enthalpy 0.350315 Eh
Thermal correction to Gibbs Free Energy 0.289269 Eh
Sum of electronic and zero-point Energies -654.925295 Eh
Sum of electronic and thermal Energies -654.909168 Eh
Sum of electronic and thermal Enthalpies -654.908224 Eh
Sum of electronic and thermal Free Energies -654.969270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4061 0.0325 0.0533 0.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8258 -96.5154 -96.6052 1.8273 1.6319 0.6729

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