GENERAL INFO

Title: 000147654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 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: -988.651134599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -2.7877 0.1413 2.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2684 -137.8977 -124.6762 1.8360 39.5144 0.6987

JOB |

Energies

Energy Value Units
SCF Done: -988.651126963 Eh
Zero-point correction 0.317635 Eh
Thermal correction to Energy 0.338749 Eh
Thermal correction to Enthalpy 0.339694 Eh
Thermal correction to Gibbs Free Energy 0.264713 Eh
Sum of electronic and zero-point Energies -988.333492 Eh
Sum of electronic and thermal Energies -988.312378 Eh
Sum of electronic and thermal Enthalpies -988.311433 Eh
Sum of electronic and thermal Free Energies -988.386414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 -0.0080 2.7912 2.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5143 -125.3942 -137.2470 39.0940 0.2816 0.0111

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