GENERAL INFO

Title: 000081238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110375
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: -957.300231942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3949 -3.0232 -0.5603 3.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1432 -108.5725 -123.2574 -3.2655 -0.8715 -0.4847

JOB |

Energies

Energy Value Units
SCF Done: -957.300225913 Eh
Zero-point correction 0.301122 Eh
Thermal correction to Energy 0.322381 Eh
Thermal correction to Enthalpy 0.323325 Eh
Thermal correction to Gibbs Free Energy 0.247715 Eh
Sum of electronic and zero-point Energies -956.999104 Eh
Sum of electronic and thermal Energies -956.977845 Eh
Sum of electronic and thermal Enthalpies -956.976901 Eh
Sum of electronic and thermal Free Energies -957.052511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5796 2.9623 0.3640 3.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2216 -109.7126 -122.8112 2.5890 2.9848 -2.0926

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