GENERAL INFO

Title: 000079841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -958.498428341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6057 -1.3178 3.7356 4.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0764 -105.0313 -118.3517 -7.3685 2.0628 0.5814

JOB |

Energies

Energy Value Units
SCF Done: -958.498382706 Eh
Zero-point correction 0.322397 Eh
Thermal correction to Energy 0.344400 Eh
Thermal correction to Enthalpy 0.345344 Eh
Thermal correction to Gibbs Free Energy 0.267229 Eh
Sum of electronic and zero-point Energies -958.175986 Eh
Sum of electronic and thermal Energies -958.153983 Eh
Sum of electronic and thermal Enthalpies -958.153038 Eh
Sum of electronic and thermal Free Energies -958.231153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3445 -1.7107 3.6078 4.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4914 -110.1451 -115.5798 -9.7967 0.4022 2.0286

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