GENERAL INFO

Title: 000070654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46906
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: -671.798753373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 -0.9819 1.5564 1.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7922 -75.2460 -87.6712 -0.0485 -0.3234 -7.8749

JOB |

Energies

Energy Value Units
SCF Done: -671.798859632 Eh
Zero-point correction 0.264764 Eh
Thermal correction to Energy 0.281496 Eh
Thermal correction to Enthalpy 0.282441 Eh
Thermal correction to Gibbs Free Energy 0.221292 Eh
Sum of electronic and zero-point Energies -671.534096 Eh
Sum of electronic and thermal Energies -671.517363 Eh
Sum of electronic and thermal Enthalpies -671.516419 Eh
Sum of electronic and thermal Free Energies -671.577568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.5523 0.9893 1.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7910 -71.7129 -90.8599 -0.0080 0.0816 0.6105

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