GENERAL INFO

Title: 000036793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23590
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: -671.760138599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5672 0.1728 0.7512 0.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3061 -88.9597 -89.6912 0.8803 -6.0566 -1.5075

JOB |

Energies

Energy Value Units
SCF Done: -671.760147440 Eh
Zero-point correction 0.268572 Eh
Thermal correction to Energy 0.283715 Eh
Thermal correction to Enthalpy 0.284659 Eh
Thermal correction to Gibbs Free Energy 0.225153 Eh
Sum of electronic and zero-point Energies -671.491576 Eh
Sum of electronic and thermal Energies -671.476432 Eh
Sum of electronic and thermal Enthalpies -671.475488 Eh
Sum of electronic and thermal Free Energies -671.534994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5697 0.2321 -0.7324 0.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4015 -89.2481 -89.3226 0.3793 -6.0943 1.2971

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