GENERAL INFO

Title: 000078665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -987.326951046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0247 0.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9920 -114.7485 -127.1901 -8.1192 -0.0005 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -987.326976721 Eh
Zero-point correction 0.295520 Eh
Thermal correction to Energy 0.314593 Eh
Thermal correction to Enthalpy 0.315537 Eh
Thermal correction to Gibbs Free Energy 0.245981 Eh
Sum of electronic and zero-point Energies -987.031457 Eh
Sum of electronic and thermal Energies -987.012384 Eh
Sum of electronic and thermal Enthalpies -987.011440 Eh
Sum of electronic and thermal Free Energies -987.080996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0246 0.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.3016 -114.4380 -127.1913 -3.8594 0.0018 -0.0007

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