GENERAL INFO

Title: 000088590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 4
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: -883.326959205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8287 5.9989 -0.7559 7.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3204 -127.3024 -109.9506 13.7973 -5.8323 4.1646

JOB |

Energies

Energy Value Units
SCF Done: -883.326990437 Eh
Zero-point correction 0.322702 Eh
Thermal correction to Energy 0.340679 Eh
Thermal correction to Enthalpy 0.341623 Eh
Thermal correction to Gibbs Free Energy 0.279243 Eh
Sum of electronic and zero-point Energies -883.004288 Eh
Sum of electronic and thermal Energies -882.986311 Eh
Sum of electronic and thermal Enthalpies -882.985367 Eh
Sum of electronic and thermal Free Energies -883.047747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8980 -5.9356 -0.8081 7.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4975 -127.6555 -109.9448 14.0625 5.8817 -4.1358

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