GENERAL INFO

Title: 000211354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.267309971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6325 -4.1768 -0.2553 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4273 -104.4793 -114.6199 4.0470 2.8166 -3.1630

JOB |

Energies

Energy Value Units
SCF Done: -841.267277476 Eh
Zero-point correction 0.305520 Eh
Thermal correction to Energy 0.322299 Eh
Thermal correction to Enthalpy 0.323243 Eh
Thermal correction to Gibbs Free Energy 0.260160 Eh
Sum of electronic and zero-point Energies -840.961757 Eh
Sum of electronic and thermal Energies -840.944978 Eh
Sum of electronic and thermal Enthalpies -840.944034 Eh
Sum of electronic and thermal Free Energies -841.007117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7264 4.0561 0.8613 4.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3245 -103.9148 -115.7667 -3.1690 -2.7207 -1.9338

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