GENERAL INFO

Title: 000241180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO6
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: -1207.93881551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5576 -0.6530 -0.4957 2.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4318 -153.5908 -156.3071 -2.5275 4.1587 6.5612

JOB |

Energies

Energy Value Units
SCF Done: -1207.93879248 Eh
Zero-point correction 0.451847 Eh
Thermal correction to Energy 0.479331 Eh
Thermal correction to Enthalpy 0.480276 Eh
Thermal correction to Gibbs Free Energy 0.391349 Eh
Sum of electronic and zero-point Energies -1207.486945 Eh
Sum of electronic and thermal Energies -1207.459461 Eh
Sum of electronic and thermal Enthalpies -1207.458517 Eh
Sum of electronic and thermal Free Energies -1207.547443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5880 -0.6056 -0.3899 2.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6611 -152.6096 -157.3081 -2.6689 3.8742 6.3256

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