GENERAL INFO

Title: 000250829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O5
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: -884.768789321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0953 -1.2469 -2.8887 3.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3090 -109.5229 -116.3213 -4.3083 12.8227 -8.5002

JOB |

Energies

Energy Value Units
SCF Done: -884.768804493 Eh
Zero-point correction 0.354294 Eh
Thermal correction to Energy 0.377451 Eh
Thermal correction to Enthalpy 0.378396 Eh
Thermal correction to Gibbs Free Energy 0.295558 Eh
Sum of electronic and zero-point Energies -884.414510 Eh
Sum of electronic and thermal Energies -884.391353 Eh
Sum of electronic and thermal Enthalpies -884.390409 Eh
Sum of electronic and thermal Free Energies -884.473246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2722 1.7821 2.5808 3.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2511 -113.0676 -114.5679 3.3243 -9.1231 -8.4753

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