GENERAL INFO

Title: 000086515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58531
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: -689.453717276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0184 -0.3205 -2.6223 3.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2322 -74.1105 -86.6413 8.8767 10.9769 4.2752

JOB |

Energies

Energy Value Units
SCF Done: -689.453715595 Eh
Zero-point correction 0.225608 Eh
Thermal correction to Energy 0.240111 Eh
Thermal correction to Enthalpy 0.241055 Eh
Thermal correction to Gibbs Free Energy 0.183196 Eh
Sum of electronic and zero-point Energies -689.228107 Eh
Sum of electronic and thermal Energies -689.213604 Eh
Sum of electronic and thermal Enthalpies -689.212660 Eh
Sum of electronic and thermal Free Energies -689.270520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0914 -0.4439 -2.5462 3.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8800 -74.0297 -87.7782 9.7758 9.6942 3.0650

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