GENERAL INFO

Title: 000294441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO6
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: -1204.22083169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0791 -1.5451 0.7570 2.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4279 -141.9782 -152.3357 -11.2216 -4.4218 -12.7378

JOB |

Energies

Energy Value Units
SCF Done: -1204.22078109 Eh
Zero-point correction 0.378320 Eh
Thermal correction to Energy 0.406260 Eh
Thermal correction to Enthalpy 0.407204 Eh
Thermal correction to Gibbs Free Energy 0.316406 Eh
Sum of electronic and zero-point Energies -1203.842461 Eh
Sum of electronic and thermal Energies -1203.814521 Eh
Sum of electronic and thermal Enthalpies -1203.813577 Eh
Sum of electronic and thermal Free Energies -1203.904375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7177 -1.9141 -0.8176 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2832 -135.6497 -162.6495 -6.5292 -7.6616 2.9086

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