GENERAL INFO

Title: 000117380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89577
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: -882.644774256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7072 -2.9163 -1.0393 3.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7375 -105.9113 -121.9278 -2.9666 5.7090 0.2652

JOB |

Energies

Energy Value Units
SCF Done: -882.644717559 Eh
Zero-point correction 0.362029 Eh
Thermal correction to Energy 0.381288 Eh
Thermal correction to Enthalpy 0.382233 Eh
Thermal correction to Gibbs Free Energy 0.311092 Eh
Sum of electronic and zero-point Energies -882.282689 Eh
Sum of electronic and thermal Energies -882.263429 Eh
Sum of electronic and thermal Enthalpies -882.262485 Eh
Sum of electronic and thermal Free Energies -882.333626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7402 -2.9148 -0.9874 3.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2419 -106.2942 -121.6055 -2.3515 5.3376 -0.4497

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