GENERAL INFO

Title: 000154358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97750
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: -951.599837660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2108 -1.6028 1.6625 5.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6007 -119.4768 -133.5304 7.4526 -2.2431 0.1978

JOB |

Energies

Energy Value Units
SCF Done: -951.599818526 Eh
Zero-point correction 0.320784 Eh
Thermal correction to Energy 0.340287 Eh
Thermal correction to Enthalpy 0.341231 Eh
Thermal correction to Gibbs Free Energy 0.270519 Eh
Sum of electronic and zero-point Energies -951.279035 Eh
Sum of electronic and thermal Energies -951.259531 Eh
Sum of electronic and thermal Enthalpies -951.258587 Eh
Sum of electronic and thermal Free Energies -951.329299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1925 1.8933 1.3934 5.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3496 -119.9576 -133.2383 6.6865 1.3328 -1.6989

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