GENERAL INFO

Title: 000042377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -998.476416234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6344 1.6434 0.2106 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4771 -144.8168 -122.9309 40.2614 4.7321 -0.1453

JOB |

Energies

Energy Value Units
SCF Done: -998.476418737 Eh
Zero-point correction 0.427340 Eh
Thermal correction to Energy 0.451756 Eh
Thermal correction to Enthalpy 0.452700 Eh
Thermal correction to Gibbs Free Energy 0.368193 Eh
Sum of electronic and zero-point Energies -998.049079 Eh
Sum of electronic and thermal Energies -998.024663 Eh
Sum of electronic and thermal Enthalpies -998.023719 Eh
Sum of electronic and thermal Free Energies -998.108226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7532 -1.5981 0.1634 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6134 -149.6261 -123.7399 -39.3344 3.7147 3.9677

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