GENERAL INFO

Title: 000050719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -962.586616988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 4.7263 0.2199 4.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3533 -130.5857 -138.0007 29.9984 -2.9643 -3.2074

JOB |

Energies

Energy Value Units
SCF Done: -962.586631807 Eh
Zero-point correction 0.450514 Eh
Thermal correction to Energy 0.476395 Eh
Thermal correction to Enthalpy 0.477339 Eh
Thermal correction to Gibbs Free Energy 0.389749 Eh
Sum of electronic and zero-point Energies -962.136118 Eh
Sum of electronic and thermal Energies -962.110237 Eh
Sum of electronic and thermal Enthalpies -962.109293 Eh
Sum of electronic and thermal Free Energies -962.196883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6534 4.7294 -0.4528 4.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6418 -128.7164 -138.3007 -31.9361 -0.9004 2.4293

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