GENERAL INFO

Title: 000027531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 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: -745.249495659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5252 -1.5187 -3.4134 5.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1548 -103.6026 -102.0387 5.1130 2.0558 -3.2164

JOB |

Energies

Energy Value Units
SCF Done: -745.249498269 Eh
Zero-point correction 0.304001 Eh
Thermal correction to Energy 0.320344 Eh
Thermal correction to Enthalpy 0.321288 Eh
Thermal correction to Gibbs Free Energy 0.258381 Eh
Sum of electronic and zero-point Energies -744.945497 Eh
Sum of electronic and thermal Energies -744.929155 Eh
Sum of electronic and thermal Enthalpies -744.928210 Eh
Sum of electronic and thermal Free Energies -744.991117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5204 1.5223 -3.4167 5.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4717 -103.7562 -102.0421 4.9158 -1.2095 3.2085

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