GENERAL INFO

Title: 000208782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -952.771531598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0539 -2.3198 -8.3235 8.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6879 -127.2426 -135.0888 -12.9355 -6.6041 -15.0316

JOB |

Energies

Energy Value Units
SCF Done: -952.771513757 Eh
Zero-point correction 0.346682 Eh
Thermal correction to Energy 0.365413 Eh
Thermal correction to Enthalpy 0.366357 Eh
Thermal correction to Gibbs Free Energy 0.297126 Eh
Sum of electronic and zero-point Energies -952.424831 Eh
Sum of electronic and thermal Energies -952.406100 Eh
Sum of electronic and thermal Enthalpies -952.405156 Eh
Sum of electronic and thermal Free Energies -952.474388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9983 -0.2351 -8.4031 8.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7986 -120.5306 -133.7153 -12.2169 11.7329 5.3824

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