GENERAL INFO

Title: 000208423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 3 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: -977.458635766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0446 4.3480 -0.3288 4.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6463 -132.7180 -131.2296 0.0471 0.1761 0.3477

JOB |

Energies

Energy Value Units
SCF Done: -977.458607356 Eh
Zero-point correction 0.423152 Eh
Thermal correction to Energy 0.444590 Eh
Thermal correction to Enthalpy 0.445534 Eh
Thermal correction to Gibbs Free Energy 0.373057 Eh
Sum of electronic and zero-point Energies -977.035455 Eh
Sum of electronic and thermal Energies -977.014018 Eh
Sum of electronic and thermal Enthalpies -977.013073 Eh
Sum of electronic and thermal Free Energies -977.085551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1004 -4.3262 -0.4203 4.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6503 -132.8184 -131.2694 0.0629 -0.2448 -0.4940

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