GENERAL INFO

Title: 000292631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO4
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: -1056.40323953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -0.9194 -0.0160 0.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4424 -134.1730 -146.2314 -0.0048 -11.7163 0.0371

JOB |

Energies

Energy Value Units
SCF Done: -1056.40320217 Eh
Zero-point correction 0.419657 Eh
Thermal correction to Energy 0.445557 Eh
Thermal correction to Enthalpy 0.446501 Eh
Thermal correction to Gibbs Free Energy 0.356734 Eh
Sum of electronic and zero-point Energies -1055.983545 Eh
Sum of electronic and thermal Energies -1055.957645 Eh
Sum of electronic and thermal Enthalpies -1055.956701 Eh
Sum of electronic and thermal Free Energies -1056.046469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.9199 -0.0074 0.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0386 -134.9990 -147.6341 -0.0447 -8.9127 -0.1021

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