GENERAL INFO

Title: 000081119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50249
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: -883.377712411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7926 1.8210 -2.0513 3.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4003 -98.6671 -118.0689 4.3449 2.6156 0.2745

JOB |

Energies

Energy Value Units
SCF Done: -883.377765354 Eh
Zero-point correction 0.320129 Eh
Thermal correction to Energy 0.339900 Eh
Thermal correction to Enthalpy 0.340845 Eh
Thermal correction to Gibbs Free Energy 0.267588 Eh
Sum of electronic and zero-point Energies -883.057636 Eh
Sum of electronic and thermal Energies -883.037865 Eh
Sum of electronic and thermal Enthalpies -883.036921 Eh
Sum of electronic and thermal Free Energies -883.110178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2873 1.8225 -1.4767 3.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4649 -97.6319 -118.5984 3.8447 -0.4019 2.1317

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