GENERAL INFO

Title: 000260977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158665
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: -806.295659678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0346 1.1280 1.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6643 -110.5231 -120.1414 0.6816 0.0943 0.2964

JOB |

Energies

Energy Value Units
SCF Done: -806.295657656 Eh
Zero-point correction 0.328516 Eh
Thermal correction to Energy 0.348877 Eh
Thermal correction to Enthalpy 0.349821 Eh
Thermal correction to Gibbs Free Energy 0.276078 Eh
Sum of electronic and zero-point Energies -805.967142 Eh
Sum of electronic and thermal Energies -805.946781 Eh
Sum of electronic and thermal Enthalpies -805.945837 Eh
Sum of electronic and thermal Free Energies -806.019579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0018 1.1285 1.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6685 -110.5100 -120.0600 0.7419 0.0372 0.0144

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