GENERAL INFO

Title: 000294817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35NO5
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: -1136.30080880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1041 -0.9417 2.7669 3.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0320 -132.0184 -160.0920 -2.3134 -2.6152 -4.7436

JOB |

Energies

Energy Value Units
SCF Done: -1136.30086660 Eh
Zero-point correction 0.509355 Eh
Thermal correction to Energy 0.539941 Eh
Thermal correction to Enthalpy 0.540885 Eh
Thermal correction to Gibbs Free Energy 0.448352 Eh
Sum of electronic and zero-point Energies -1135.791512 Eh
Sum of electronic and thermal Energies -1135.760925 Eh
Sum of electronic and thermal Enthalpies -1135.759981 Eh
Sum of electronic and thermal Free Energies -1135.852515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9503 -0.5632 -2.9735 3.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4268 -135.3848 -157.4823 4.0509 -1.8414 9.5387

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