GENERAL INFO

Title: 000028929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -764.926245845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0001 2.5525 0.3941 4.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0398 -104.5960 -103.1876 4.4476 1.9597 -1.8837

JOB |

Energies

Energy Value Units
SCF Done: -764.926161653 Eh
Zero-point correction 0.275844 Eh
Thermal correction to Energy 0.291471 Eh
Thermal correction to Enthalpy 0.292415 Eh
Thermal correction to Gibbs Free Energy 0.231235 Eh
Sum of electronic and zero-point Energies -764.650318 Eh
Sum of electronic and thermal Energies -764.634691 Eh
Sum of electronic and thermal Enthalpies -764.633747 Eh
Sum of electronic and thermal Free Energies -764.694926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7660 3.7997 0.7615 4.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4349 -104.5973 -103.8245 -0.5449 1.4350 -2.9243

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