GENERAL INFO

Title: 000286756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4
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: -884.510464684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1123 2.0933 -1.8176 5.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5524 -119.3953 -120.5075 -16.7132 18.2559 -4.1529

JOB |

Energies

Energy Value Units
SCF Done: -884.510498233 Eh
Zero-point correction 0.342671 Eh
Thermal correction to Energy 0.362636 Eh
Thermal correction to Enthalpy 0.363580 Eh
Thermal correction to Gibbs Free Energy 0.294188 Eh
Sum of electronic and zero-point Energies -884.167828 Eh
Sum of electronic and thermal Energies -884.147862 Eh
Sum of electronic and thermal Enthalpies -884.146918 Eh
Sum of electronic and thermal Free Energies -884.216311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9434 2.2783 2.0477 5.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0831 -120.4977 -122.4635 16.8394 18.3720 2.6182

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