GENERAL INFO

Title: 000247273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO5
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: -1052.99866594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6420 -3.8078 -2.0218 5.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7396 -141.2971 -121.9935 9.4519 10.2415 -9.1850

JOB |

Energies

Energy Value Units
SCF Done: -1052.99856299 Eh
Zero-point correction 0.370016 Eh
Thermal correction to Energy 0.392530 Eh
Thermal correction to Enthalpy 0.393474 Eh
Thermal correction to Gibbs Free Energy 0.314009 Eh
Sum of electronic and zero-point Energies -1052.628547 Eh
Sum of electronic and thermal Energies -1052.606033 Eh
Sum of electronic and thermal Enthalpies -1052.605089 Eh
Sum of electronic and thermal Free Energies -1052.684554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2435 2.6255 -2.8557 5.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6654 -133.9204 -127.3462 6.8062 -14.1599 9.3963

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