GENERAL INFO

Title: 000035900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -922.157493953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9694 -0.7094 1.3884 2.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0073 -120.2153 -130.4202 1.3661 -7.6825 -2.0478

JOB |

Energies

Energy Value Units
SCF Done: -922.157480549 Eh
Zero-point correction 0.402844 Eh
Thermal correction to Energy 0.424848 Eh
Thermal correction to Enthalpy 0.425792 Eh
Thermal correction to Gibbs Free Energy 0.349984 Eh
Sum of electronic and zero-point Energies -921.754637 Eh
Sum of electronic and thermal Energies -921.732633 Eh
Sum of electronic and thermal Enthalpies -921.731689 Eh
Sum of electronic and thermal Free Energies -921.807496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9843 1.5252 -0.2111 2.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8291 -125.2804 -125.4078 -7.5577 3.2157 5.5104

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