GENERAL INFO

Title: 000282223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191501
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: -1056.35999731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4102 4.0271 -1.2745 4.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8411 -123.1138 -140.9510 -12.4888 3.6564 3.6019

JOB |

Energies

Energy Value Units
SCF Done: -1056.35999788 Eh
Zero-point correction 0.423115 Eh
Thermal correction to Energy 0.447320 Eh
Thermal correction to Enthalpy 0.448265 Eh
Thermal correction to Gibbs Free Energy 0.368928 Eh
Sum of electronic and zero-point Energies -1055.936883 Eh
Sum of electronic and thermal Energies -1055.912677 Eh
Sum of electronic and thermal Enthalpies -1055.911733 Eh
Sum of electronic and thermal Free Energies -1055.991070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3368 3.7741 1.4059 4.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6517 -131.9725 -141.3901 7.5243 1.1666 -4.4957

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