GENERAL INFO

Title: 000056560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87317
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: -958.059376552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0937 -0.1341 6.1310 6.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7212 -123.5207 -132.6651 6.9411 2.6079 -3.6275

JOB |

Energies

Energy Value Units
SCF Done: -958.059351716 Eh
Zero-point correction 0.376549 Eh
Thermal correction to Energy 0.399222 Eh
Thermal correction to Enthalpy 0.400166 Eh
Thermal correction to Gibbs Free Energy 0.321671 Eh
Sum of electronic and zero-point Energies -957.682802 Eh
Sum of electronic and thermal Energies -957.660130 Eh
Sum of electronic and thermal Enthalpies -957.659186 Eh
Sum of electronic and thermal Free Energies -957.737680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0640 2.4434 -5.6357 6.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7365 -127.8823 -128.7995 -6.8861 0.3520 5.4030

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