GENERAL INFO

Title: 000149879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80891
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: -969.189382367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1549 -1.8961 0.6018 2.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0357 -111.4149 -128.4366 -8.1731 2.0656 -1.4744

JOB |

Energies

Energy Value Units
SCF Done: -969.189388582 Eh
Zero-point correction 0.273607 Eh
Thermal correction to Energy 0.293672 Eh
Thermal correction to Enthalpy 0.294617 Eh
Thermal correction to Gibbs Free Energy 0.221917 Eh
Sum of electronic and zero-point Energies -968.915781 Eh
Sum of electronic and thermal Energies -968.895716 Eh
Sum of electronic and thermal Enthalpies -968.894772 Eh
Sum of electronic and thermal Free Energies -968.967471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1731 1.8587 0.6784 2.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4651 -111.8615 -128.2178 -7.7095 -1.1791 2.3478

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