GENERAL INFO

Title: 000164360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100605
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: -957.253973576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6552 -0.8801 -3.5370 7.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5736 -112.0897 -120.5952 0.9826 7.2908 -7.0944

JOB |

Energies

Energy Value Units
SCF Done: -957.254049155 Eh
Zero-point correction 0.300091 Eh
Thermal correction to Energy 0.319760 Eh
Thermal correction to Enthalpy 0.320705 Eh
Thermal correction to Gibbs Free Energy 0.252950 Eh
Sum of electronic and zero-point Energies -956.953958 Eh
Sum of electronic and thermal Energies -956.934289 Eh
Sum of electronic and thermal Enthalpies -956.933345 Eh
Sum of electronic and thermal Free Energies -957.001099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7780 1.2371 3.1789 7.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1606 -109.5780 -123.1250 4.5067 7.7072 1.8283

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