GENERAL INFO

Title: 000032085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19821
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: -1126.93178884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9097 0.3207 1.4819 3.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0707 -134.8845 -135.2051 5.4672 -12.9129 -9.5128

JOB |

Energies

Energy Value Units
SCF Done: -1126.93175107 Eh
Zero-point correction 0.351461 Eh
Thermal correction to Energy 0.375181 Eh
Thermal correction to Enthalpy 0.376125 Eh
Thermal correction to Gibbs Free Energy 0.296090 Eh
Sum of electronic and zero-point Energies -1126.580290 Eh
Sum of electronic and thermal Energies -1126.556570 Eh
Sum of electronic and thermal Enthalpies -1126.555626 Eh
Sum of electronic and thermal Free Energies -1126.635662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9644 0.9795 1.0033 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5312 -142.7751 -129.5436 0.0556 -13.6916 -6.1517

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