GENERAL INFO

Title: 000028148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 4 O 3
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: -1177.93489478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0482 -3.2361 -0.6326 3.8817

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9221 -143.9581 -155.4681 5.9190 -11.0486 5.4969

JOB |

Energies

Energy Value Units
SCF Done: -1177.93487096 Eh
Zero-point correction 0.335863 Eh
Thermal correction to Energy 0.359875 Eh
Thermal correction to Enthalpy 0.360819 Eh
Thermal correction to Gibbs Free Energy 0.277898 Eh
Sum of electronic and zero-point Energies -1177.599008 Eh
Sum of electronic and thermal Energies -1177.574996 Eh
Sum of electronic and thermal Enthalpies -1177.574052 Eh
Sum of electronic and thermal Free Energies -1177.656973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1064 3.2236 -0.4874 3.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9540 -142.7557 -155.8929 -0.9811 14.9082 0.8962

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