GENERAL INFO

Title: 000015557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11383
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: -1126.96280755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9701 1.9207 6.0851 6.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7934 -132.6433 -139.9348 -8.5515 -9.0394 -4.4790

JOB |

Energies

Energy Value Units
SCF Done: -1126.96279649 Eh
Zero-point correction 0.350209 Eh
Thermal correction to Energy 0.373889 Eh
Thermal correction to Enthalpy 0.374833 Eh
Thermal correction to Gibbs Free Energy 0.294916 Eh
Sum of electronic and zero-point Energies -1126.612587 Eh
Sum of electronic and thermal Energies -1126.588907 Eh
Sum of electronic and thermal Enthalpies -1126.587963 Eh
Sum of electronic and thermal Free Energies -1126.667880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 4.2483 4.7589 6.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6110 -137.1210 -136.7112 -10.8049 -5.5857 -6.0301

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