GENERAL INFO

Title: 000218960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34N2O
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: -965.894692602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7438 -0.1341 0.6481 2.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4984 -134.7526 -150.1913 1.8150 1.1790 1.5696

JOB |

Energies

Energy Value Units
SCF Done: -965.894661212 Eh
Zero-point correction 0.503797 Eh
Thermal correction to Energy 0.529136 Eh
Thermal correction to Enthalpy 0.530080 Eh
Thermal correction to Gibbs Free Energy 0.448275 Eh
Sum of electronic and zero-point Energies -965.390864 Eh
Sum of electronic and thermal Energies -965.365525 Eh
Sum of electronic and thermal Enthalpies -965.364581 Eh
Sum of electronic and thermal Free Energies -965.446386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7574 0.0234 -0.6014 2.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5404 -134.5383 -150.3226 -1.6661 -0.7212 0.9350

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