GENERAL INFO

Title: 000153573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -741.465611378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3577 0.0089 -3.1456 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8355 -99.0243 -91.6911 -0.0401 1.0842 -0.0425

JOB |

Energies

Energy Value Units
SCF Done: -741.465609178 Eh
Zero-point correction 0.299129 Eh
Thermal correction to Energy 0.318141 Eh
Thermal correction to Enthalpy 0.319085 Eh
Thermal correction to Gibbs Free Energy 0.252338 Eh
Sum of electronic and zero-point Energies -741.166480 Eh
Sum of electronic and thermal Energies -741.147469 Eh
Sum of electronic and thermal Enthalpies -741.146524 Eh
Sum of electronic and thermal Free Energies -741.213271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3339 0.0216 3.1481 3.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8275 -99.0238 -91.8882 0.0487 1.1553 0.0759

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