GENERAL INFO

Title: 000199009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 5
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: -1052.98560272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9442 -2.4226 -1.0343 2.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1982 -135.0413 -126.1438 -6.2740 -6.0664 -2.6169

JOB |

Energies

Energy Value Units
SCF Done: -1052.98553697 Eh
Zero-point correction 0.368541 Eh
Thermal correction to Energy 0.392137 Eh
Thermal correction to Enthalpy 0.393081 Eh
Thermal correction to Gibbs Free Energy 0.314032 Eh
Sum of electronic and zero-point Energies -1052.616996 Eh
Sum of electronic and thermal Energies -1052.593400 Eh
Sum of electronic and thermal Enthalpies -1052.592456 Eh
Sum of electronic and thermal Free Energies -1052.671505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9868 2.3271 1.2007 2.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8027 -134.7197 -127.0210 5.4194 6.1961 -3.7057

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