GENERAL INFO

Title: 000088966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.790118922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8232 2.2497 -1.5114 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0178 -84.6261 -96.4550 0.6006 1.1397 -0.3736

JOB |

Energies

Energy Value Units
SCF Done: -671.790128991 Eh
Zero-point correction 0.267912 Eh
Thermal correction to Energy 0.283802 Eh
Thermal correction to Enthalpy 0.284747 Eh
Thermal correction to Gibbs Free Energy 0.221911 Eh
Sum of electronic and zero-point Energies -671.522217 Eh
Sum of electronic and thermal Energies -671.506327 Eh
Sum of electronic and thermal Enthalpies -671.505382 Eh
Sum of electronic and thermal Free Energies -671.568218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7764 2.4758 -1.1778 3.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3291 -84.7918 -96.4052 0.5550 0.7676 1.1294

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