GENERAL INFO

Title: 000162660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101253
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: -961.398342856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2873 -2.5372 4.4018 5.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2226 -128.4915 -141.0406 -8.8695 2.0410 -3.2224

JOB |

Energies

Energy Value Units
SCF Done: -961.398301648 Eh
Zero-point correction 0.429311 Eh
Thermal correction to Energy 0.452285 Eh
Thermal correction to Enthalpy 0.453230 Eh
Thermal correction to Gibbs Free Energy 0.376360 Eh
Sum of electronic and zero-point Energies -960.968991 Eh
Sum of electronic and thermal Energies -960.946016 Eh
Sum of electronic and thermal Enthalpies -960.945072 Eh
Sum of electronic and thermal Free Energies -961.021941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0914 -2.4587 -4.4546 5.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1639 -127.6183 -140.4503 9.6540 3.1705 3.9430

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