GENERAL INFO

Title: 000099510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63467
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: -809.669164715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.2885 -0.0080 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7244 -98.8237 -107.7144 0.0058 3.4178 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -809.669018395 Eh
Zero-point correction 0.350845 Eh
Thermal correction to Energy 0.371430 Eh
Thermal correction to Enthalpy 0.372374 Eh
Thermal correction to Gibbs Free Energy 0.300784 Eh
Sum of electronic and zero-point Energies -809.318173 Eh
Sum of electronic and thermal Energies -809.297589 Eh
Sum of electronic and thermal Enthalpies -809.296645 Eh
Sum of electronic and thermal Free Energies -809.368235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 2.2883 0.0014 2.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1206 -98.5635 -108.3233 0.0183 2.2937 0.0088

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