GENERAL INFO

Title: 000054212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -779.977313699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9338 3.6518 -1.6735 4.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8506 -99.3564 -98.1679 -6.9065 3.6086 2.4749

JOB |

Energies

Energy Value Units
SCF Done: -779.977293851 Eh
Zero-point correction 0.257884 Eh
Thermal correction to Energy 0.274041 Eh
Thermal correction to Enthalpy 0.274985 Eh
Thermal correction to Gibbs Free Energy 0.212225 Eh
Sum of electronic and zero-point Energies -779.719410 Eh
Sum of electronic and thermal Energies -779.703253 Eh
Sum of electronic and thermal Enthalpies -779.702308 Eh
Sum of electronic and thermal Free Energies -779.765069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9479 -3.0038 -2.6615 4.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5931 -100.1485 -97.4567 5.7869 4.3144 -2.1633

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