GENERAL INFO

Title: 000007355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -689.469905505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 1.8390 -0.0026 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6021 -76.7400 -85.7993 -0.0056 -11.4115 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -689.469915419 Eh
Zero-point correction 0.221968 Eh
Thermal correction to Energy 0.237970 Eh
Thermal correction to Enthalpy 0.238914 Eh
Thermal correction to Gibbs Free Energy 0.175664 Eh
Sum of electronic and zero-point Energies -689.247947 Eh
Sum of electronic and thermal Energies -689.231946 Eh
Sum of electronic and thermal Enthalpies -689.231002 Eh
Sum of electronic and thermal Free Energies -689.294252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.8391 0.0041 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1359 -76.8893 -86.2657 0.0141 -11.3773 -0.0007

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