GENERAL INFO

Title: 000198988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1027.88722483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2240 0.1270 -0.8856 0.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5525 -128.7951 -134.0583 0.4690 -6.6864 1.8449

JOB |

Energies

Energy Value Units
SCF Done: -1027.88716887 Eh
Zero-point correction 0.347452 Eh
Thermal correction to Energy 0.366230 Eh
Thermal correction to Enthalpy 0.367174 Eh
Thermal correction to Gibbs Free Energy 0.297860 Eh
Sum of electronic and zero-point Energies -1027.539717 Eh
Sum of electronic and thermal Energies -1027.520939 Eh
Sum of electronic and thermal Enthalpies -1027.519994 Eh
Sum of electronic and thermal Free Energies -1027.589309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2267 0.2254 0.8651 0.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4990 -129.2662 -133.5567 -1.2263 -6.5824 -2.3654

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