GENERAL INFO

Title: 000055594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 7
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: -1146.82660108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0995 2.8184 -1.8058 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5972 -121.3115 -142.9057 -14.0935 -14.0419 -5.0439

JOB |

Energies

Energy Value Units
SCF Done: -1146.82655789 Eh
Zero-point correction 0.335044 Eh
Thermal correction to Energy 0.360561 Eh
Thermal correction to Enthalpy 0.361505 Eh
Thermal correction to Gibbs Free Energy 0.272262 Eh
Sum of electronic and zero-point Energies -1146.491514 Eh
Sum of electronic and thermal Energies -1146.465997 Eh
Sum of electronic and thermal Enthalpies -1146.465053 Eh
Sum of electronic and thermal Free Energies -1146.554296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2677 -2.4270 2.0607 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0691 -125.3005 -139.0945 15.6900 11.9642 -7.4221

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