GENERAL INFO

Title: 000179201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -827.349117429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3374 0.6586 -0.7622 1.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0986 -105.1232 -118.3555 4.7202 -2.6276 0.5074

JOB |

Energies

Energy Value Units
SCF Done: -827.349155078 Eh
Zero-point correction 0.340143 Eh
Thermal correction to Energy 0.359662 Eh
Thermal correction to Enthalpy 0.360606 Eh
Thermal correction to Gibbs Free Energy 0.289995 Eh
Sum of electronic and zero-point Energies -827.009012 Eh
Sum of electronic and thermal Energies -826.989493 Eh
Sum of electronic and thermal Enthalpies -826.988549 Eh
Sum of electronic and thermal Free Energies -827.059160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3900 0.4183 -0.8347 1.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5393 -106.0915 -118.3362 5.4551 -3.1306 -0.9294

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