GENERAL INFO

Title: 000058893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -882.637035627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0887 4.5399 0.1130 4.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8179 -119.4832 -121.8588 -2.6716 2.1608 -2.9546

JOB |

Energies

Energy Value Units
SCF Done: -882.637012764 Eh
Zero-point correction 0.357921 Eh
Thermal correction to Energy 0.378632 Eh
Thermal correction to Enthalpy 0.379576 Eh
Thermal correction to Gibbs Free Energy 0.304740 Eh
Sum of electronic and zero-point Energies -882.279092 Eh
Sum of electronic and thermal Energies -882.258381 Eh
Sum of electronic and thermal Enthalpies -882.257436 Eh
Sum of electronic and thermal Free Energies -882.332273 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5385 4.5012 -0.2817 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1119 -119.2061 -121.6553 -1.9492 1.7562 -2.9099

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