GENERAL INFO

Title: 000126849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67889
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: -883.319542412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1142 -2.6793 2.3916 5.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5266 -114.4975 -110.2042 2.8314 -10.0413 -3.0507

JOB |

Energies

Energy Value Units
SCF Done: -883.319534304 Eh
Zero-point correction 0.320796 Eh
Thermal correction to Energy 0.340148 Eh
Thermal correction to Enthalpy 0.341092 Eh
Thermal correction to Gibbs Free Energy 0.268673 Eh
Sum of electronic and zero-point Energies -882.998738 Eh
Sum of electronic and thermal Energies -882.979387 Eh
Sum of electronic and thermal Enthalpies -882.978442 Eh
Sum of electronic and thermal Free Energies -883.050861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0974 2.5071 -2.5979 5.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0229 -114.0313 -110.8947 -2.3325 10.2963 -3.3240

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