GENERAL INFO

Title: 000111283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -651.390036134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6974 -1.2434 3.0698 3.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2081 -68.8058 -83.1619 0.8153 0.9885 -1.1940

JOB |

Energies

Energy Value Units
SCF Done: -651.390046781 Eh
Zero-point correction 0.218177 Eh
Thermal correction to Energy 0.231715 Eh
Thermal correction to Enthalpy 0.232659 Eh
Thermal correction to Gibbs Free Energy 0.177804 Eh
Sum of electronic and zero-point Energies -651.171870 Eh
Sum of electronic and thermal Energies -651.158332 Eh
Sum of electronic and thermal Enthalpies -651.157388 Eh
Sum of electronic and thermal Free Energies -651.212243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6814 -1.2512 -3.0701 3.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3151 -68.8292 -83.2922 -0.6363 1.2117 1.1090

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