GENERAL INFO

Title: 000063120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -817.830580381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0604 1.0605 -1.9285 3.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0268 -114.6613 -108.9522 3.9534 -2.1999 1.0794

JOB |

Energies

Energy Value Units
SCF Done: -817.830555445 Eh
Zero-point correction 0.247223 Eh
Thermal correction to Energy 0.262908 Eh
Thermal correction to Enthalpy 0.263853 Eh
Thermal correction to Gibbs Free Energy 0.204189 Eh
Sum of electronic and zero-point Energies -817.583333 Eh
Sum of electronic and thermal Energies -817.567647 Eh
Sum of electronic and thermal Enthalpies -817.566703 Eh
Sum of electronic and thermal Free Energies -817.626366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0945 0.2056 2.1592 3.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1018 -112.9502 -111.1378 -2.7207 -2.8655 -2.9430

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