GENERAL INFO

Title: 000135381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68973
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: -671.755848797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 0.3503 -0.7446 1.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3509 -89.0128 -92.1288 3.4623 0.5858 1.7319

JOB |

Energies

Energy Value Units
SCF Done: -671.755813624 Eh
Zero-point correction 0.267365 Eh
Thermal correction to Energy 0.282054 Eh
Thermal correction to Enthalpy 0.282999 Eh
Thermal correction to Gibbs Free Energy 0.221642 Eh
Sum of electronic and zero-point Energies -671.488448 Eh
Sum of electronic and thermal Energies -671.473759 Eh
Sum of electronic and thermal Enthalpies -671.472815 Eh
Sum of electronic and thermal Free Energies -671.534172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4459 -0.4703 0.6666 1.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8955 -89.6979 -91.5193 -3.4543 -0.8923 2.1545

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