GENERAL INFO

Title: 000152676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -597.008340815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9840 -4.2101 0.0112 12.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3196 -76.6273 -79.5343 3.6612 0.2712 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -597.008336400 Eh
Zero-point correction 0.277658 Eh
Thermal correction to Energy 0.292227 Eh
Thermal correction to Enthalpy 0.293172 Eh
Thermal correction to Gibbs Free Energy 0.235316 Eh
Sum of electronic and zero-point Energies -596.730678 Eh
Sum of electronic and thermal Energies -596.716109 Eh
Sum of electronic and thermal Enthalpies -596.715165 Eh
Sum of electronic and thermal Free Energies -596.773021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8281 -3.8627 0.0008 11.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.3334 -77.0471 -79.5355 -1.2817 0.0012 -0.0003

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