GENERAL INFO

Title: 000250965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO6
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: -1126.93548950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0884 -2.0703 -3.2909 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3231 -125.1110 -151.4007 0.5289 8.5279 10.0278

JOB |

Energies

Energy Value Units
SCF Done: -1126.93550207 Eh
Zero-point correction 0.348839 Eh
Thermal correction to Energy 0.373252 Eh
Thermal correction to Enthalpy 0.374197 Eh
Thermal correction to Gibbs Free Energy 0.292420 Eh
Sum of electronic and zero-point Energies -1126.586663 Eh
Sum of electronic and thermal Energies -1126.562250 Eh
Sum of electronic and thermal Enthalpies -1126.561306 Eh
Sum of electronic and thermal Free Energies -1126.643083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 -2.1339 -3.2490 3.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9855 -124.3486 -152.3001 1.3320 6.3597 10.0161

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