GENERAL INFO

Title: 000290156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O2
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: -932.161817724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3631 -2.0559 -1.0287 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6430 -117.8743 -121.9804 26.1492 11.3689 6.2466

JOB |

Energies

Energy Value Units
SCF Done: -932.161825544 Eh
Zero-point correction 0.276265 Eh
Thermal correction to Energy 0.295775 Eh
Thermal correction to Enthalpy 0.296719 Eh
Thermal correction to Gibbs Free Energy 0.225782 Eh
Sum of electronic and zero-point Energies -931.885561 Eh
Sum of electronic and thermal Energies -931.866051 Eh
Sum of electronic and thermal Enthalpies -931.865107 Eh
Sum of electronic and thermal Free Energies -931.936044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3680 -2.2944 0.0812 2.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4705 -113.4669 -126.0479 28.8495 -0.5841 0.1001

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