GENERAL INFO

Title: 000043729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 3
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: -895.407804355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1753 -1.5985 -1.7587 7.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7359 -109.4404 -113.7413 -8.4966 -4.6776 0.8767

JOB |

Energies

Energy Value Units
SCF Done: -895.407726398 Eh
Zero-point correction 0.306871 Eh
Thermal correction to Energy 0.326319 Eh
Thermal correction to Enthalpy 0.327263 Eh
Thermal correction to Gibbs Free Energy 0.256272 Eh
Sum of electronic and zero-point Energies -895.100856 Eh
Sum of electronic and thermal Energies -895.081408 Eh
Sum of electronic and thermal Enthalpies -895.080463 Eh
Sum of electronic and thermal Free Energies -895.151455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2086 -1.8551 -1.3136 7.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7548 -109.3820 -113.6577 -9.7300 -2.7552 0.5796

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