GENERAL INFO

Title: 000048798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -881.988384936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0812 0.0235 -1.4256 1.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9394 -126.0540 -120.6737 2.3046 -7.3836 -1.2468

JOB |

Energies

Energy Value Units
SCF Done: -881.988287840 Eh
Zero-point correction 0.366642 Eh
Thermal correction to Energy 0.387291 Eh
Thermal correction to Enthalpy 0.388235 Eh
Thermal correction to Gibbs Free Energy 0.315896 Eh
Sum of electronic and zero-point Energies -881.621646 Eh
Sum of electronic and thermal Energies -881.600997 Eh
Sum of electronic and thermal Enthalpies -881.600053 Eh
Sum of electronic and thermal Free Energies -881.672392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 -0.8297 1.1627 1.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1169 -125.3963 -122.2235 2.5443 -7.1070 -1.9412

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