GENERAL INFO

Title: 000045838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -958.997381199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5908 -2.6510 1.7061 4.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7116 -131.4500 -139.9796 -5.3535 -25.8208 3.1657

JOB |

Energies

Energy Value Units
SCF Done: -958.997370957 Eh
Zero-point correction 0.387802 Eh
Thermal correction to Energy 0.408867 Eh
Thermal correction to Enthalpy 0.409812 Eh
Thermal correction to Gibbs Free Energy 0.334381 Eh
Sum of electronic and zero-point Energies -958.609569 Eh
Sum of electronic and thermal Energies -958.588503 Eh
Sum of electronic and thermal Enthalpies -958.587559 Eh
Sum of electronic and thermal Free Energies -958.662990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7118 1.7075 2.5258 4.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5354 -131.1415 -139.6391 -15.2417 21.7876 0.8466

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