GENERAL INFO

Title: 000150570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1026.76756431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7131 -3.5907 0.4035 3.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2281 -120.9674 -136.6198 -15.3033 1.9062 -0.3271

JOB |

Energies

Energy Value Units
SCF Done: -1026.76756075 Eh
Zero-point correction 0.324937 Eh
Thermal correction to Energy 0.345138 Eh
Thermal correction to Enthalpy 0.346082 Eh
Thermal correction to Gibbs Free Energy 0.274808 Eh
Sum of electronic and zero-point Energies -1026.442624 Eh
Sum of electronic and thermal Energies -1026.422423 Eh
Sum of electronic and thermal Enthalpies -1026.421479 Eh
Sum of electronic and thermal Free Energies -1026.492752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5416 3.3435 -0.0960 3.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6840 -128.9622 -136.4959 17.2139 -0.2930 0.3885

Report data Creative Commons License
This HTML file Creative Commons License