GENERAL INFO

Title: 000192349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114635
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: -969.252294348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5766 7.4243 2.8109 7.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9380 -132.9307 -124.3892 3.4370 5.6548 10.3364

JOB |

Energies

Energy Value Units
SCF Done: -969.252291716 Eh
Zero-point correction 0.274989 Eh
Thermal correction to Energy 0.295263 Eh
Thermal correction to Enthalpy 0.296207 Eh
Thermal correction to Gibbs Free Energy 0.223412 Eh
Sum of electronic and zero-point Energies -968.977303 Eh
Sum of electronic and thermal Energies -968.957029 Eh
Sum of electronic and thermal Enthalpies -968.956085 Eh
Sum of electronic and thermal Free Energies -969.028880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8759 -7.2820 -2.6097 7.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4580 -133.7592 -125.8588 -0.6066 -5.7707 8.9220

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