GENERAL INFO

Title: 000014154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 2
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: -841.172497697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9942 -2.3437 -1.5489 2.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6279 -112.5517 -110.4620 9.8130 -0.1291 5.9425

JOB |

Energies

Energy Value Units
SCF Done: -841.172445004 Eh
Zero-point correction 0.303584 Eh
Thermal correction to Energy 0.319589 Eh
Thermal correction to Enthalpy 0.320533 Eh
Thermal correction to Gibbs Free Energy 0.257490 Eh
Sum of electronic and zero-point Energies -840.868861 Eh
Sum of electronic and thermal Energies -840.852856 Eh
Sum of electronic and thermal Enthalpies -840.851912 Eh
Sum of electronic and thermal Free Energies -840.914955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0303 2.7957 -0.0435 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8825 -106.6768 -116.7005 -8.8056 5.5685 3.3479

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