GENERAL INFO

Title: 000110871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88797
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: -689.987122531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9477 -0.4619 -3.9583 4.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2809 -88.0210 -101.8792 -2.1287 -9.0866 -1.7208

JOB |

Energies

Energy Value Units
SCF Done: -689.987122045 Eh
Zero-point correction 0.286363 Eh
Thermal correction to Energy 0.301294 Eh
Thermal correction to Enthalpy 0.302238 Eh
Thermal correction to Gibbs Free Energy 0.243267 Eh
Sum of electronic and zero-point Energies -689.700759 Eh
Sum of electronic and thermal Energies -689.685828 Eh
Sum of electronic and thermal Enthalpies -689.684884 Eh
Sum of electronic and thermal Free Energies -689.743855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8763 -0.9807 -3.8981 4.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2337 -88.6641 -101.8721 -2.9907 -7.9385 -3.4289

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