GENERAL INFO

Title: 000027230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -903.689401492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5920 0.6523 2.5679 4.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2423 -112.7656 -129.4584 2.2236 12.7521 6.1130

JOB |

Energies

Energy Value Units
SCF Done: -903.689346493 Eh
Zero-point correction 0.368780 Eh
Thermal correction to Energy 0.390586 Eh
Thermal correction to Enthalpy 0.391530 Eh
Thermal correction to Gibbs Free Energy 0.313146 Eh
Sum of electronic and zero-point Energies -903.320566 Eh
Sum of electronic and thermal Energies -903.298761 Eh
Sum of electronic and thermal Enthalpies -903.297817 Eh
Sum of electronic and thermal Free Energies -903.376201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5936 1.7855 1.9548 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9782 -110.7697 -131.4184 7.9106 9.5285 -2.7294

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