GENERAL INFO

Title: 000197714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120676
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: -989.905750417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2702 -4.6217 -0.1958 4.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8920 -137.4669 -130.7394 3.7302 0.1410 -0.6332

JOB |

Energies

Energy Value Units
SCF Done: -989.905803291 Eh
Zero-point correction 0.339548 Eh
Thermal correction to Energy 0.361289 Eh
Thermal correction to Enthalpy 0.362233 Eh
Thermal correction to Gibbs Free Energy 0.288445 Eh
Sum of electronic and zero-point Energies -989.566255 Eh
Sum of electronic and thermal Energies -989.544514 Eh
Sum of electronic and thermal Enthalpies -989.543570 Eh
Sum of electronic and thermal Free Energies -989.617358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0412 -4.6318 0.1261 4.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5680 -137.9374 -130.7280 -2.7413 -0.0250 0.6704

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