GENERAL INFO

Title: 000149195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 1
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: -951.592243975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2678 -2.6014 2.9492 5.1130

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8631 -114.4495 -133.7814 3.5550 -6.8056 -6.1421

JOB |

Energies

Energy Value Units
SCF Done: -951.592278969 Eh
Zero-point correction 0.320133 Eh
Thermal correction to Energy 0.339580 Eh
Thermal correction to Enthalpy 0.340525 Eh
Thermal correction to Gibbs Free Energy 0.270247 Eh
Sum of electronic and zero-point Energies -951.272146 Eh
Sum of electronic and thermal Energies -951.252699 Eh
Sum of electronic and thermal Enthalpies -951.251754 Eh
Sum of electronic and thermal Free Energies -951.322032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1208 -3.8959 1.1064 5.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0279 -112.5906 -133.8426 5.1329 -4.4676 3.7582

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