GENERAL INFO

Title: 000045261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -809.659154263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2366 1.3739 2.5082 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6857 -106.5741 -108.9381 -2.9075 -1.7413 -2.8995

JOB |

Energies

Energy Value Units
SCF Done: -809.659185485 Eh
Zero-point correction 0.350520 Eh
Thermal correction to Energy 0.372293 Eh
Thermal correction to Enthalpy 0.373238 Eh
Thermal correction to Gibbs Free Energy 0.297728 Eh
Sum of electronic and zero-point Energies -809.308665 Eh
Sum of electronic and thermal Energies -809.286892 Eh
Sum of electronic and thermal Enthalpies -809.285948 Eh
Sum of electronic and thermal Free Energies -809.361457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1830 1.2206 2.5910 2.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4987 -106.3502 -109.6971 -1.8579 -1.7181 -2.8529

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