GENERAL INFO

Title: 000186706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -818.056409253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1820 -0.7886 -0.2740 4.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4545 -114.9478 -106.0675 -1.3061 0.1423 3.8509

JOB |

Energies

Energy Value Units
SCF Done: -818.056429716 Eh
Zero-point correction 0.264727 Eh
Thermal correction to Energy 0.280518 Eh
Thermal correction to Enthalpy 0.281462 Eh
Thermal correction to Gibbs Free Energy 0.220632 Eh
Sum of electronic and zero-point Energies -817.791702 Eh
Sum of electronic and thermal Energies -817.775911 Eh
Sum of electronic and thermal Enthalpies -817.774967 Eh
Sum of electronic and thermal Free Energies -817.835798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1673 -0.8722 0.2447 4.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2588 -114.5651 -106.4471 1.8051 0.2856 -4.2265

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