GENERAL INFO

Title: 000253293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO5
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: -1131.52701081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7323 -1.6111 -1.7800 3.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0640 -137.9468 -148.9471 -0.4875 -7.1699 -6.9559

JOB |

Energies

Energy Value Units
SCF Done: -1131.52688693 Eh
Zero-point correction 0.427568 Eh
Thermal correction to Energy 0.451682 Eh
Thermal correction to Enthalpy 0.452626 Eh
Thermal correction to Gibbs Free Energy 0.374573 Eh
Sum of electronic and zero-point Energies -1131.099319 Eh
Sum of electronic and thermal Energies -1131.075205 Eh
Sum of electronic and thermal Enthalpies -1131.074261 Eh
Sum of electronic and thermal Free Energies -1131.152314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6729 -1.3090 2.0920 3.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3266 -136.0015 -150.4351 -0.4640 -7.5840 4.8344

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