GENERAL INFO

Title: 000039824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 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: -958.021526484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5160 1.5948 3.9145 4.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3247 -121.7566 -130.0583 -8.3183 -2.4099 -5.7491

JOB |

Energies

Energy Value Units
SCF Done: -958.021523187 Eh
Zero-point correction 0.377020 Eh
Thermal correction to Energy 0.399351 Eh
Thermal correction to Enthalpy 0.400295 Eh
Thermal correction to Gibbs Free Energy 0.321757 Eh
Sum of electronic and zero-point Energies -957.644503 Eh
Sum of electronic and thermal Energies -957.622172 Eh
Sum of electronic and thermal Enthalpies -957.621228 Eh
Sum of electronic and thermal Free Energies -957.699767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3535 3.4589 -1.6315 4.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2455 -128.7952 -122.6729 10.0320 2.1140 4.5857

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