GENERAL INFO

Title: 000057261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36050
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: -958.047956125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6551 -5.3273 -2.8667 6.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6034 -131.0198 -125.7793 -2.6376 0.1096 -1.9919

JOB |

Energies

Energy Value Units
SCF Done: -958.047898164 Eh
Zero-point correction 0.376325 Eh
Thermal correction to Energy 0.399640 Eh
Thermal correction to Enthalpy 0.400584 Eh
Thermal correction to Gibbs Free Energy 0.319627 Eh
Sum of electronic and zero-point Energies -957.671573 Eh
Sum of electronic and thermal Energies -957.648258 Eh
Sum of electronic and thermal Enthalpies -957.647314 Eh
Sum of electronic and thermal Free Energies -957.728271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7019 -5.5351 -2.4091 6.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9567 -132.0727 -125.4111 -3.4898 0.3566 -1.6611

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