GENERAL INFO

Title: 000052561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33871
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: -671.764073370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1748 -1.5511 0.0366 1.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4254 -86.8499 -93.4667 1.0528 -4.2346 5.9426

JOB |

Energies

Energy Value Units
SCF Done: -671.764086149 Eh
Zero-point correction 0.268338 Eh
Thermal correction to Energy 0.283105 Eh
Thermal correction to Enthalpy 0.284050 Eh
Thermal correction to Gibbs Free Energy 0.224608 Eh
Sum of electronic and zero-point Energies -671.495748 Eh
Sum of electronic and thermal Energies -671.480981 Eh
Sum of electronic and thermal Enthalpies -671.480037 Eh
Sum of electronic and thermal Free Energies -671.539478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0998 1.5501 -0.1569 1.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3060 -85.9821 -94.5734 -0.3897 4.3597 5.1527

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