GENERAL INFO

Title: 000060022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37407
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: -671.773421864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2625 0.6410 2.3731 4.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3138 -78.6490 -93.7765 0.0242 1.7968 5.9760

JOB |

Energies

Energy Value Units
SCF Done: -671.773325456 Eh
Zero-point correction 0.268701 Eh
Thermal correction to Energy 0.283037 Eh
Thermal correction to Enthalpy 0.283982 Eh
Thermal correction to Gibbs Free Energy 0.227336 Eh
Sum of electronic and zero-point Energies -671.504625 Eh
Sum of electronic and thermal Energies -671.490288 Eh
Sum of electronic and thermal Enthalpies -671.489344 Eh
Sum of electronic and thermal Free Energies -671.545989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3406 0.9834 2.1359 4.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7682 -77.2422 -95.3356 -0.1940 1.5830 2.3936

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