GENERAL INFO

Title: 000071911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -792.867951676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2088 0.4445 -0.9351 1.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3200 -113.9587 -112.9708 0.0721 2.6822 -1.0548

JOB |

Energies

Energy Value Units
SCF Done: -792.867834506 Eh
Zero-point correction 0.403915 Eh
Thermal correction to Energy 0.423718 Eh
Thermal correction to Enthalpy 0.424663 Eh
Thermal correction to Gibbs Free Energy 0.351996 Eh
Sum of electronic and zero-point Energies -792.463920 Eh
Sum of electronic and thermal Energies -792.444116 Eh
Sum of electronic and thermal Enthalpies -792.443172 Eh
Sum of electronic and thermal Free Energies -792.515839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3277 0.4284 0.9092 1.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1903 -113.7196 -113.3270 -0.5593 2.7006 0.6798

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