GENERAL INFO

Title: 000112768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.106681353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6008 8.5410 0.4932 10.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5061 -73.2624 -109.5965 16.3753 5.9494 -14.1640

JOB |

Energies

Energy Value Units
SCF Done: -814.106705805 Eh
Zero-point correction 0.494562 Eh
Thermal correction to Energy 0.518449 Eh
Thermal correction to Enthalpy 0.519393 Eh
Thermal correction to Gibbs Free Energy 0.438664 Eh
Sum of electronic and zero-point Energies -813.612144 Eh
Sum of electronic and thermal Energies -813.588257 Eh
Sum of electronic and thermal Enthalpies -813.587313 Eh
Sum of electronic and thermal Free Energies -813.668042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2471 6.1442 -2.5194 9.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1014 -79.2111 -111.7052 -18.8258 9.5155 7.5131

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