GENERAL INFO

Title: 000104764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 6
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: -1126.98819919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6204 -1.5556 0.4825 3.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3121 -134.7178 -140.8836 -2.6961 -4.0592 6.8613

JOB |

Energies

Energy Value Units
SCF Done: -1126.98822760 Eh
Zero-point correction 0.352636 Eh
Thermal correction to Energy 0.374372 Eh
Thermal correction to Enthalpy 0.375316 Eh
Thermal correction to Gibbs Free Energy 0.303970 Eh
Sum of electronic and zero-point Energies -1126.635592 Eh
Sum of electronic and thermal Energies -1126.613856 Eh
Sum of electronic and thermal Enthalpies -1126.612912 Eh
Sum of electronic and thermal Free Energies -1126.684258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6743 -1.3424 0.7518 3.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7002 -133.0637 -141.4100 -3.4696 -4.9668 6.8094

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