GENERAL INFO

Title: 000039264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -995.850950154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2141 3.6755 -0.5908 4.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4818 -138.7278 -129.7501 4.8060 0.5068 -4.5505

JOB |

Energies

Energy Value Units
SCF Done: -995.850986381 Eh
Zero-point correction 0.369122 Eh
Thermal correction to Energy 0.391448 Eh
Thermal correction to Enthalpy 0.392392 Eh
Thermal correction to Gibbs Free Energy 0.315417 Eh
Sum of electronic and zero-point Energies -995.481865 Eh
Sum of electronic and thermal Energies -995.459538 Eh
Sum of electronic and thermal Enthalpies -995.458594 Eh
Sum of electronic and thermal Free Energies -995.535569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1439 3.7623 0.3856 4.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8120 -135.8231 -132.0661 4.6349 2.0302 -6.0363

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