GENERAL INFO

Title: 000048189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30606
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: -671.797303828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4409 0.8217 0.5191 1.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7203 -89.1405 -91.1396 -4.5229 4.6455 4.6373

JOB |

Energies

Energy Value Units
SCF Done: -671.797246877 Eh
Zero-point correction 0.267651 Eh
Thermal correction to Energy 0.282994 Eh
Thermal correction to Enthalpy 0.283938 Eh
Thermal correction to Gibbs Free Energy 0.223641 Eh
Sum of electronic and zero-point Energies -671.529596 Eh
Sum of electronic and thermal Energies -671.514253 Eh
Sum of electronic and thermal Enthalpies -671.513309 Eh
Sum of electronic and thermal Free Energies -671.573606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5866 -0.3921 -0.5901 1.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1134 -85.5476 -90.6746 6.0433 -6.2820 2.7673

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