GENERAL INFO

Title: 000093789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.055761777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7653 -3.2191 0.1039 4.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3338 -98.3163 -99.3968 0.5138 0.0407 -0.0826

JOB |

Energies

Energy Value Units
SCF Done: -711.055760837 Eh
Zero-point correction 0.295345 Eh
Thermal correction to Energy 0.313023 Eh
Thermal correction to Enthalpy 0.313967 Eh
Thermal correction to Gibbs Free Energy 0.248131 Eh
Sum of electronic and zero-point Energies -710.760416 Eh
Sum of electronic and thermal Energies -710.742738 Eh
Sum of electronic and thermal Enthalpies -710.741794 Eh
Sum of electronic and thermal Free Energies -710.807630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7466 -3.2424 -0.0028 4.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6478 -98.7948 -99.4014 -0.7473 0.0053 0.0177

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