GENERAL INFO

Title: 000101109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81039
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: -883.289894998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0878 -4.3474 -1.7364 4.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6065 -114.9856 -107.7322 -3.9041 11.7694 2.6073

JOB |

Energies

Energy Value Units
SCF Done: -883.289929441 Eh
Zero-point correction 0.317457 Eh
Thermal correction to Energy 0.337513 Eh
Thermal correction to Enthalpy 0.338457 Eh
Thermal correction to Gibbs Free Energy 0.270884 Eh
Sum of electronic and zero-point Energies -882.972472 Eh
Sum of electronic and thermal Energies -882.952416 Eh
Sum of electronic and thermal Enthalpies -882.951472 Eh
Sum of electronic and thermal Free Energies -883.019045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0503 4.2247 -2.0370 4.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0066 -115.6438 -107.2203 -4.8465 -11.2403 -1.7925

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