GENERAL INFO

Title: 000191335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115210
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: -689.985296691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4351 3.8702 -1.2106 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9380 -101.1852 -98.4500 -0.6695 -0.7008 -0.1556

JOB |

Energies

Energy Value Units
SCF Done: -689.985315390 Eh
Zero-point correction 0.285108 Eh
Thermal correction to Energy 0.301765 Eh
Thermal correction to Enthalpy 0.302710 Eh
Thermal correction to Gibbs Free Energy 0.239599 Eh
Sum of electronic and zero-point Energies -689.700207 Eh
Sum of electronic and thermal Energies -689.683550 Eh
Sum of electronic and thermal Enthalpies -689.682606 Eh
Sum of electronic and thermal Free Energies -689.745716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9135 -3.1507 1.9904 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6214 -98.6911 -98.6285 2.3808 2.4415 0.5828

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