GENERAL INFO

Title: 000002017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -819.023063900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9506 -2.5194 0.0601 2.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2167 -95.7260 -119.1367 6.0498 -1.6385 -0.1980

JOB |

Energies

Energy Value Units
SCF Done: -819.023072575 Eh
Zero-point correction 0.270739 Eh
Thermal correction to Energy 0.287749 Eh
Thermal correction to Enthalpy 0.288693 Eh
Thermal correction to Gibbs Free Energy 0.226782 Eh
Sum of electronic and zero-point Energies -818.752334 Eh
Sum of electronic and thermal Energies -818.735324 Eh
Sum of electronic and thermal Enthalpies -818.734380 Eh
Sum of electronic and thermal Free Energies -818.796291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9265 2.5291 0.0101 2.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1133 -95.8173 -119.1838 6.5656 0.0549 0.0174

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