GENERAL INFO

Title: 000146059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 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: -904.903938150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4180 -1.7384 2.7590 4.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0810 -119.2865 -124.4699 -13.2195 -0.3774 2.4050

JOB |

Energies

Energy Value Units
SCF Done: -904.903983910 Eh
Zero-point correction 0.395349 Eh
Thermal correction to Energy 0.414625 Eh
Thermal correction to Enthalpy 0.415569 Eh
Thermal correction to Gibbs Free Energy 0.349557 Eh
Sum of electronic and zero-point Energies -904.508635 Eh
Sum of electronic and thermal Energies -904.489359 Eh
Sum of electronic and thermal Enthalpies -904.488415 Eh
Sum of electronic and thermal Free Energies -904.554427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4280 1.7035 2.7684 4.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0588 -119.5329 -124.6267 -14.0090 0.8828 -2.3397

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