GENERAL INFO

Title: 000128300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -960.223501707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9717 -0.5522 -2.6311 4.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4980 -153.7867 -127.2874 1.0260 2.3528 1.9381

JOB |

Energies

Energy Value Units
SCF Done: -960.223467201 Eh
Zero-point correction 0.408806 Eh
Thermal correction to Energy 0.431718 Eh
Thermal correction to Enthalpy 0.432662 Eh
Thermal correction to Gibbs Free Energy 0.351566 Eh
Sum of electronic and zero-point Energies -959.814662 Eh
Sum of electronic and thermal Energies -959.791750 Eh
Sum of electronic and thermal Enthalpies -959.790805 Eh
Sum of electronic and thermal Free Energies -959.871901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9429 -0.2335 -2.7095 4.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8684 -153.8509 -127.3451 0.8022 3.5006 -0.1280

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