GENERAL INFO

Title: 000116421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89845
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: -689.455066860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1138 -0.8020 -2.2095 2.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4179 -87.0725 -81.8834 10.5147 8.3289 4.8579

JOB |

Energies

Energy Value Units
SCF Done: -689.455079637 Eh
Zero-point correction 0.225480 Eh
Thermal correction to Energy 0.240429 Eh
Thermal correction to Enthalpy 0.241373 Eh
Thermal correction to Gibbs Free Energy 0.182406 Eh
Sum of electronic and zero-point Energies -689.229599 Eh
Sum of electronic and thermal Energies -689.214651 Eh
Sum of electronic and thermal Enthalpies -689.213707 Eh
Sum of electronic and thermal Free Energies -689.272674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8221 0.8425 -2.3193 2.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0604 -87.3945 -84.0015 10.8849 -6.5766 -3.2660

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