GENERAL INFO

Title: 000010756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6399
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: -671.816338557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7206 -0.4526 0.3507 5.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9813 -80.3608 -93.0481 -4.6669 0.4434 -1.1348

JOB |

Energies

Energy Value Units
SCF Done: -671.816312639 Eh
Zero-point correction 0.267544 Eh
Thermal correction to Energy 0.283796 Eh
Thermal correction to Enthalpy 0.284740 Eh
Thermal correction to Gibbs Free Energy 0.220710 Eh
Sum of electronic and zero-point Energies -671.548769 Eh
Sum of electronic and thermal Energies -671.532516 Eh
Sum of electronic and thermal Enthalpies -671.531572 Eh
Sum of electronic and thermal Free Energies -671.595602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7480 -0.0943 -0.0282 5.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8096 -79.6773 -93.1610 2.7628 0.0276 -0.0781

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