GENERAL INFO

Title: 000144984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79658
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: -882.632280623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0719 6.8892 2.3336 7.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0511 -140.4367 -127.0623 -17.5204 7.7936 -3.1240

JOB |

Energies

Energy Value Units
SCF Done: -882.632272184 Eh
Zero-point correction 0.358633 Eh
Thermal correction to Energy 0.379461 Eh
Thermal correction to Enthalpy 0.380405 Eh
Thermal correction to Gibbs Free Energy 0.306393 Eh
Sum of electronic and zero-point Energies -882.273640 Eh
Sum of electronic and thermal Energies -882.252811 Eh
Sum of electronic and thermal Enthalpies -882.251867 Eh
Sum of electronic and thermal Free Energies -882.325879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3131 7.2038 0.9623 7.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3289 -139.9158 -128.9883 11.9515 14.9729 -3.9141

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