GENERAL INFO

Title: 000212839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O2
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: -961.366421178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9172 0.3390 0.5118 2.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0215 -132.2073 -134.1343 -6.8280 1.5287 0.0867

JOB |

Energies

Energy Value Units
SCF Done: -961.366219644 Eh
Zero-point correction 0.433282 Eh
Thermal correction to Energy 0.453821 Eh
Thermal correction to Enthalpy 0.454765 Eh
Thermal correction to Gibbs Free Energy 0.383519 Eh
Sum of electronic and zero-point Energies -960.932937 Eh
Sum of electronic and thermal Energies -960.912399 Eh
Sum of electronic and thermal Enthalpies -960.911455 Eh
Sum of electronic and thermal Free Energies -960.982701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9154 -0.3479 0.5151 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6152 -132.5188 -134.2015 -6.6954 -0.5275 -0.2871

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