GENERAL INFO

Title: 000031992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 2
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: -856.047812960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3799 2.3688 -2.6301 4.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3433 -106.6007 -108.0902 6.5048 -11.9589 -3.9721

JOB |

Energies

Energy Value Units
SCF Done: -856.047843865 Eh
Zero-point correction 0.266770 Eh
Thermal correction to Energy 0.284502 Eh
Thermal correction to Enthalpy 0.285446 Eh
Thermal correction to Gibbs Free Energy 0.220426 Eh
Sum of electronic and zero-point Energies -855.781074 Eh
Sum of electronic and thermal Energies -855.763342 Eh
Sum of electronic and thermal Enthalpies -855.762398 Eh
Sum of electronic and thermal Free Energies -855.827418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3188 3.5570 -0.5328 4.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7448 -103.5910 -111.6196 13.2015 -4.8526 0.5415

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