GENERAL INFO

Title: 000055784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 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: -929.547324116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1252 -0.1944 -1.9416 2.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5666 -111.3408 -114.7941 -7.8537 6.1422 -5.9312

JOB |

Energies

Energy Value Units
SCF Done: -929.547349558 Eh
Zero-point correction 0.303189 Eh
Thermal correction to Energy 0.322084 Eh
Thermal correction to Enthalpy 0.323028 Eh
Thermal correction to Gibbs Free Energy 0.254272 Eh
Sum of electronic and zero-point Energies -929.244161 Eh
Sum of electronic and thermal Energies -929.225266 Eh
Sum of electronic and thermal Enthalpies -929.224322 Eh
Sum of electronic and thermal Free Energies -929.293078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2107 -0.6539 1.7347 2.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6044 -116.1828 -114.5579 9.0703 -6.8100 -4.6887

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