GENERAL INFO

Title: 000209000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -882.923248565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9662 -6.5888 1.9560 6.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5593 -139.2591 -118.5530 -3.0939 -0.0152 6.5326

JOB |

Energies

Energy Value Units
SCF Done: -882.923252711 Eh
Zero-point correction 0.378519 Eh
Thermal correction to Energy 0.398072 Eh
Thermal correction to Enthalpy 0.399016 Eh
Thermal correction to Gibbs Free Energy 0.328522 Eh
Sum of electronic and zero-point Energies -882.544733 Eh
Sum of electronic and thermal Energies -882.525181 Eh
Sum of electronic and thermal Enthalpies -882.524237 Eh
Sum of electronic and thermal Free Energies -882.594730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1322 -6.7910 1.4286 6.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5154 -139.4451 -117.6682 1.0729 -1.5171 5.1160

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