GENERAL INFO

Title: 000099645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -989.920382828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0001 0.0287 0.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8324 -124.0030 -136.4749 43.1859 1.2186 1.6604

JOB |

Energies

Energy Value Units
SCF Done: -989.920379978 Eh
Zero-point correction 0.340218 Eh
Thermal correction to Energy 0.362864 Eh
Thermal correction to Enthalpy 0.363809 Eh
Thermal correction to Gibbs Free Energy 0.284765 Eh
Sum of electronic and zero-point Energies -989.580162 Eh
Sum of electronic and thermal Energies -989.557516 Eh
Sum of electronic and thermal Enthalpies -989.556571 Eh
Sum of electronic and thermal Free Energies -989.635615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0002 0.0288 0.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6876 -126.1084 -136.5128 42.4961 -0.3246 0.1250

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