GENERAL INFO

Title: 000107858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 O 1
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: -937.937015431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9775 -2.0180 1.9103 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2276 -115.0175 -134.3665 -0.7120 -6.5661 5.1349

JOB |

Energies

Energy Value Units
SCF Done: -937.936939462 Eh
Zero-point correction 0.375953 Eh
Thermal correction to Energy 0.397650 Eh
Thermal correction to Enthalpy 0.398595 Eh
Thermal correction to Gibbs Free Energy 0.322577 Eh
Sum of electronic and zero-point Energies -937.560986 Eh
Sum of electronic and thermal Energies -937.539289 Eh
Sum of electronic and thermal Enthalpies -937.538345 Eh
Sum of electronic and thermal Free Energies -937.614363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9572 -2.1446 -1.7773 2.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9788 -116.5729 -133.9352 1.0769 -5.6603 -6.6159

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