GENERAL INFO

Title: 000069892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -595.470577602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1729 4.0715 -0.0034 4.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4953 -91.3163 -81.5203 -0.7295 0.8619 2.2250

JOB |

Energies

Energy Value Units
SCF Done: -595.470618318 Eh
Zero-point correction 0.245032 Eh
Thermal correction to Energy 0.257183 Eh
Thermal correction to Enthalpy 0.258127 Eh
Thermal correction to Gibbs Free Energy 0.206065 Eh
Sum of electronic and zero-point Energies -595.225587 Eh
Sum of electronic and thermal Energies -595.213435 Eh
Sum of electronic and thermal Enthalpies -595.212491 Eh
Sum of electronic and thermal Free Energies -595.264554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3093 -3.8119 1.3058 4.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8553 -89.0017 -84.1064 1.6760 -1.1554 5.0664

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