GENERAL INFO

Title: 000071028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1
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: -688.787656209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 -2.5819 0.2235 2.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4379 -84.7551 -97.0976 -1.6324 -2.1167 1.6946

JOB |

Energies

Energy Value Units
SCF Done: -688.787661875 Eh
Zero-point correction 0.266255 Eh
Thermal correction to Energy 0.280644 Eh
Thermal correction to Enthalpy 0.281588 Eh
Thermal correction to Gibbs Free Energy 0.225519 Eh
Sum of electronic and zero-point Energies -688.521407 Eh
Sum of electronic and thermal Energies -688.507018 Eh
Sum of electronic and thermal Enthalpies -688.506074 Eh
Sum of electronic and thermal Free Energies -688.562143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1022 2.5830 0.2253 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4487 -84.7621 -97.1282 -1.6665 2.0434 -1.7488

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