GENERAL INFO

Title: 000027541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18456
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: -688.786051336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0689 0.1150 0.7378 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5219 -75.6193 -100.1758 6.9625 -4.1687 -0.0728

JOB |

Energies

Energy Value Units
SCF Done: -688.786055836 Eh
Zero-point correction 0.267164 Eh
Thermal correction to Energy 0.281165 Eh
Thermal correction to Enthalpy 0.282110 Eh
Thermal correction to Gibbs Free Energy 0.226895 Eh
Sum of electronic and zero-point Energies -688.518892 Eh
Sum of electronic and thermal Energies -688.504891 Eh
Sum of electronic and thermal Enthalpies -688.503946 Eh
Sum of electronic and thermal Free Energies -688.559161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0726 -0.2183 0.6992 3.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2536 -76.1393 -100.3044 7.6658 3.9328 -0.1110

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