GENERAL INFO

Title: 000198865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -959.204692090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0143 -4.3999 1.0765 4.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3436 -131.7799 -131.5376 1.4441 -3.3883 3.7523

JOB |

Energies

Energy Value Units
SCF Done: -959.204629021 Eh
Zero-point correction 0.399153 Eh
Thermal correction to Energy 0.423075 Eh
Thermal correction to Enthalpy 0.424019 Eh
Thermal correction to Gibbs Free Energy 0.340501 Eh
Sum of electronic and zero-point Energies -958.805476 Eh
Sum of electronic and thermal Energies -958.781554 Eh
Sum of electronic and thermal Enthalpies -958.780610 Eh
Sum of electronic and thermal Free Energies -958.864128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1279 -4.4412 0.5670 4.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6668 -126.9324 -130.6690 -0.0390 -4.0257 3.5916

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