GENERAL INFO

Title: 000053685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.839796056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8922 1.0022 -1.3710 6.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7640 -84.1144 -96.2631 0.4582 -17.6379 -0.7219

JOB |

Energies

Energy Value Units
SCF Done: -837.839840940 Eh
Zero-point correction 0.320089 Eh
Thermal correction to Energy 0.337546 Eh
Thermal correction to Enthalpy 0.338490 Eh
Thermal correction to Gibbs Free Energy 0.273475 Eh
Sum of electronic and zero-point Energies -837.519752 Eh
Sum of electronic and thermal Energies -837.502295 Eh
Sum of electronic and thermal Enthalpies -837.501351 Eh
Sum of electronic and thermal Free Energies -837.566365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1544 -1.1163 1.3159 5.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4416 -83.9151 -97.4617 -3.1314 16.2737 0.2260

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