GENERAL INFO

Title: 000176475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 5
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: -957.308599698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3548 -0.3676 -1.9019 8.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2115 -96.6231 -124.0088 8.5370 -4.7136 -1.1637

JOB |

Energies

Energy Value Units
SCF Done: -957.308607137 Eh
Zero-point correction 0.301798 Eh
Thermal correction to Energy 0.321704 Eh
Thermal correction to Enthalpy 0.322648 Eh
Thermal correction to Gibbs Free Energy 0.253229 Eh
Sum of electronic and zero-point Energies -957.006810 Eh
Sum of electronic and thermal Energies -956.986903 Eh
Sum of electronic and thermal Enthalpies -956.985959 Eh
Sum of electronic and thermal Free Energies -957.055378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3703 0.7866 -1.6965 8.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3503 -96.9958 -123.0991 6.7959 5.7838 4.7308

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