GENERAL INFO

Title: 000091459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 5
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: -1131.52700482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4668 0.8825 -2.3114 3.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1068 -135.9979 -149.4949 -3.5245 8.3131 6.7670

JOB |

Energies

Energy Value Units
SCF Done: -1131.52700156 Eh
Zero-point correction 0.428050 Eh
Thermal correction to Energy 0.451924 Eh
Thermal correction to Enthalpy 0.452868 Eh
Thermal correction to Gibbs Free Energy 0.375962 Eh
Sum of electronic and zero-point Energies -1131.098952 Eh
Sum of electronic and thermal Energies -1131.075078 Eh
Sum of electronic and thermal Enthalpies -1131.074134 Eh
Sum of electronic and thermal Free Energies -1131.151040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4825 -0.7765 -2.3325 3.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7433 -134.9236 -150.7975 -2.4983 -8.6740 -5.5186

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