GENERAL INFO

Title: 000052293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34105
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: -962.601322369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0276 -5.2345 -0.7237 5.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7405 -118.3498 -140.9819 25.7380 -1.8386 -3.4334

JOB |

Energies

Energy Value Units
SCF Done: -962.601325314 Eh
Zero-point correction 0.450086 Eh
Thermal correction to Energy 0.475822 Eh
Thermal correction to Enthalpy 0.476766 Eh
Thermal correction to Gibbs Free Energy 0.391752 Eh
Sum of electronic and zero-point Energies -962.151240 Eh
Sum of electronic and thermal Energies -962.125504 Eh
Sum of electronic and thermal Enthalpies -962.124559 Eh
Sum of electronic and thermal Free Energies -962.209573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0748 5.2549 -0.5530 5.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0539 -119.6994 -140.5565 27.4356 3.1368 5.0163

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