GENERAL INFO

Title: 000039165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 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: -856.989432422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7671 1.1377 -0.1305 5.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2678 -102.6592 -123.5565 -5.6449 -0.8867 -0.4852

JOB |

Energies

Energy Value Units
SCF Done: -856.989455695 Eh
Zero-point correction 0.274400 Eh
Thermal correction to Energy 0.291742 Eh
Thermal correction to Enthalpy 0.292686 Eh
Thermal correction to Gibbs Free Energy 0.227748 Eh
Sum of electronic and zero-point Energies -856.715056 Eh
Sum of electronic and thermal Energies -856.697714 Eh
Sum of electronic and thermal Enthalpies -856.696769 Eh
Sum of electronic and thermal Free Energies -856.761708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7950 -0.9939 0.0061 5.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3650 -102.3541 -123.5864 -6.7072 -0.0374 0.0040

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