GENERAL INFO

Title: 000027654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 3 O 3
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: -969.159294196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2142 -4.4351 1.4566 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0204 -133.5164 -128.0532 -5.9744 8.3906 -15.4658

JOB |

Energies

Energy Value Units
SCF Done: -969.159257167 Eh
Zero-point correction 0.274577 Eh
Thermal correction to Energy 0.294462 Eh
Thermal correction to Enthalpy 0.295406 Eh
Thermal correction to Gibbs Free Energy 0.223684 Eh
Sum of electronic and zero-point Energies -968.884680 Eh
Sum of electronic and thermal Energies -968.864796 Eh
Sum of electronic and thermal Enthalpies -968.863851 Eh
Sum of electronic and thermal Free Energies -968.935573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1758 4.3643 1.7293 5.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2079 -136.9902 -123.2568 -2.4181 -11.6277 14.5778

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