GENERAL INFO

Title: 000196267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1035.25086081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1474 -2.2561 0.6055 2.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3397 -149.9861 -142.8815 -6.8106 2.6576 2.4963

JOB |

Energies

Energy Value Units
SCF Done: -1035.25094310 Eh
Zero-point correction 0.408267 Eh
Thermal correction to Energy 0.433626 Eh
Thermal correction to Enthalpy 0.434570 Eh
Thermal correction to Gibbs Free Energy 0.346247 Eh
Sum of electronic and zero-point Energies -1034.842676 Eh
Sum of electronic and thermal Energies -1034.817317 Eh
Sum of electronic and thermal Enthalpies -1034.816373 Eh
Sum of electronic and thermal Free Energies -1034.904696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1408 -2.3360 0.0374 2.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4773 -150.7827 -142.1274 -6.4831 0.8127 0.3162

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