GENERAL INFO

Title: 000297623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO5
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: -1130.37880033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5249 0.3608 3.8062 5.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6464 -139.7510 -147.4809 3.9390 -5.0355 -1.7975

JOB |

Energies

Energy Value Units
SCF Done: -1130.37887485 Eh
Zero-point correction 0.403046 Eh
Thermal correction to Energy 0.429060 Eh
Thermal correction to Enthalpy 0.430005 Eh
Thermal correction to Gibbs Free Energy 0.340774 Eh
Sum of electronic and zero-point Energies -1129.975829 Eh
Sum of electronic and thermal Energies -1129.949814 Eh
Sum of electronic and thermal Enthalpies -1129.948870 Eh
Sum of electronic and thermal Free Energies -1130.038101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3962 1.0756 -3.7879 5.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5994 -140.8721 -146.4952 -2.6056 -4.7869 3.0619

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