GENERAL INFO

Title: 000019064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 N 2 O 2
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: -768.708079253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3604 3.4201 -2.4174 4.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2266 -106.7122 -107.5021 -1.7255 -3.0504 -0.8705

JOB |

Energies

Energy Value Units
SCF Done: -768.708115203 Eh
Zero-point correction 0.353204 Eh
Thermal correction to Energy 0.374669 Eh
Thermal correction to Enthalpy 0.375613 Eh
Thermal correction to Gibbs Free Energy 0.301341 Eh
Sum of electronic and zero-point Energies -768.354911 Eh
Sum of electronic and thermal Energies -768.333446 Eh
Sum of electronic and thermal Enthalpies -768.332502 Eh
Sum of electronic and thermal Free Energies -768.406775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3535 2.6977 3.2085 4.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0565 -107.8834 -107.7750 1.8518 -1.4889 0.4515

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