GENERAL INFO

Title: 000113376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 5
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: -778.660916253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9618 -0.5349 0.0457 1.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
16.1038 -78.9133 -106.0277 -0.4399 2.2967 8.7774

JOB |

Energies

Energy Value Units
SCF Done: -778.660924022 Eh
Zero-point correction 0.298147 Eh
Thermal correction to Energy 0.316336 Eh
Thermal correction to Enthalpy 0.317280 Eh
Thermal correction to Gibbs Free Energy 0.250723 Eh
Sum of electronic and zero-point Energies -778.362777 Eh
Sum of electronic and thermal Energies -778.344588 Eh
Sum of electronic and thermal Enthalpies -778.343644 Eh
Sum of electronic and thermal Free Energies -778.410201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2842 0.4809 0.0192 1.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
16.2938 -76.3211 -108.6739 -0.4308 -0.0193 -0.0054

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