GENERAL INFO

Title: 000030685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -689.978940573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2011 0.9571 -0.9538 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9853 -89.6694 -100.8295 2.8931 -0.3945 -0.9342

JOB |

Energies

Energy Value Units
SCF Done: -689.978926075 Eh
Zero-point correction 0.286365 Eh
Thermal correction to Energy 0.302631 Eh
Thermal correction to Enthalpy 0.303575 Eh
Thermal correction to Gibbs Free Energy 0.241291 Eh
Sum of electronic and zero-point Energies -689.692561 Eh
Sum of electronic and thermal Energies -689.676295 Eh
Sum of electronic and thermal Enthalpies -689.675351 Eh
Sum of electronic and thermal Free Energies -689.737635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9406 1.4047 0.6396 1.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2353 -90.7658 -100.6843 -0.7801 -0.5871 -1.7003

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