GENERAL INFO

Title: 000050723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32764
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: -962.598418022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8530 -2.6818 0.5152 3.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4710 -138.1198 -134.4654 14.5688 4.2099 -0.1642

JOB |

Energies

Energy Value Units
SCF Done: -962.598363522 Eh
Zero-point correction 0.451294 Eh
Thermal correction to Energy 0.476879 Eh
Thermal correction to Enthalpy 0.477823 Eh
Thermal correction to Gibbs Free Energy 0.392215 Eh
Sum of electronic and zero-point Energies -962.147069 Eh
Sum of electronic and thermal Energies -962.121484 Eh
Sum of electronic and thermal Enthalpies -962.120540 Eh
Sum of electronic and thermal Free Energies -962.206148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6872 -2.7676 -0.6186 3.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5167 -136.4410 -134.6135 -17.4553 2.7555 0.3308

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