GENERAL INFO

Title: 000046276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31385
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: -792.897089259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6821 2.5525 1.9699 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5439 -123.3270 -113.7053 4.3718 3.9066 -4.2588

JOB |

Energies

Energy Value Units
SCF Done: -792.897075854 Eh
Zero-point correction 0.405756 Eh
Thermal correction to Energy 0.425588 Eh
Thermal correction to Enthalpy 0.426532 Eh
Thermal correction to Gibbs Free Energy 0.354125 Eh
Sum of electronic and zero-point Energies -792.491320 Eh
Sum of electronic and thermal Energies -792.471488 Eh
Sum of electronic and thermal Enthalpies -792.470544 Eh
Sum of electronic and thermal Free Energies -792.542951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6762 2.4160 -2.1397 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6325 -122.8026 -114.6753 -4.1649 3.9891 5.1640

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