GENERAL INFO

Title: 000082412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52329
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: -651.428259956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9444 -2.6292 1.0461 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0854 -88.4344 -79.2859 7.9370 -0.5858 -7.7373

JOB |

Energies

Energy Value Units
SCF Done: -651.428277380 Eh
Zero-point correction 0.216533 Eh
Thermal correction to Energy 0.232171 Eh
Thermal correction to Enthalpy 0.233115 Eh
Thermal correction to Gibbs Free Energy 0.170061 Eh
Sum of electronic and zero-point Energies -651.211744 Eh
Sum of electronic and thermal Energies -651.196106 Eh
Sum of electronic and thermal Enthalpies -651.195162 Eh
Sum of electronic and thermal Free Energies -651.258217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8090 -1.9979 2.1270 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6689 -92.8271 -77.0687 8.7288 -3.3764 -0.7658

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