GENERAL INFO

Title: 000087592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -893.279511483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9804 2.6785 -0.0065 4.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3239 -83.4549 -116.1404 -1.8472 -0.8567 1.2217

JOB |

Energies

Energy Value Units
SCF Done: -893.279516032 Eh
Zero-point correction 0.261455 Eh
Thermal correction to Energy 0.279949 Eh
Thermal correction to Enthalpy 0.280893 Eh
Thermal correction to Gibbs Free Energy 0.213637 Eh
Sum of electronic and zero-point Energies -893.018061 Eh
Sum of electronic and thermal Energies -892.999568 Eh
Sum of electronic and thermal Enthalpies -892.998623 Eh
Sum of electronic and thermal Free Energies -893.065879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2150 2.6873 -0.0550 4.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6214 -83.3550 -116.0776 3.0133 -0.5467 1.8001

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