GENERAL INFO

Title: 000146826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -780.925669369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0140 5.4933 -2.3697 6.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8167 -103.6281 -109.8030 2.8002 -0.3367 3.4125

JOB |

Energies

Energy Value Units
SCF Done: -780.925631538 Eh
Zero-point correction 0.265602 Eh
Thermal correction to Energy 0.281280 Eh
Thermal correction to Enthalpy 0.282225 Eh
Thermal correction to Gibbs Free Energy 0.222091 Eh
Sum of electronic and zero-point Energies -780.660030 Eh
Sum of electronic and thermal Energies -780.644351 Eh
Sum of electronic and thermal Enthalpies -780.643407 Eh
Sum of electronic and thermal Free Energies -780.703540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8032 -5.3967 1.1321 6.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4948 -104.8537 -108.1784 1.4966 -0.5353 4.9064

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