GENERAL INFO

Title: 000037608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 2
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: -961.410685363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0495 1.0760 2.6444 3.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6150 -127.2952 -136.3727 -0.7182 2.9101 2.8965

JOB |

Energies

Energy Value Units
SCF Done: -961.410608345 Eh
Zero-point correction 0.430571 Eh
Thermal correction to Energy 0.454197 Eh
Thermal correction to Enthalpy 0.455141 Eh
Thermal correction to Gibbs Free Energy 0.374816 Eh
Sum of electronic and zero-point Energies -960.980038 Eh
Sum of electronic and thermal Energies -960.956412 Eh
Sum of electronic and thermal Enthalpies -960.955467 Eh
Sum of electronic and thermal Free Energies -961.035792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 -1.3970 -2.5030 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0689 -126.9534 -137.1292 0.0236 -3.5217 1.4546

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