GENERAL INFO

Title: 000154362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -990.847075514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1872 0.3635 -1.5815 5.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8636 -111.1068 -141.4939 -15.5063 -2.7190 -6.7110

JOB |

Energies

Energy Value Units
SCF Done: -990.847045251 Eh
Zero-point correction 0.348588 Eh
Thermal correction to Energy 0.369536 Eh
Thermal correction to Enthalpy 0.370480 Eh
Thermal correction to Gibbs Free Energy 0.295226 Eh
Sum of electronic and zero-point Energies -990.498457 Eh
Sum of electronic and thermal Energies -990.477509 Eh
Sum of electronic and thermal Enthalpies -990.476565 Eh
Sum of electronic and thermal Free Energies -990.551819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1489 -0.0048 1.7407 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9922 -113.3359 -142.6240 17.4765 -2.8221 4.8122

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