GENERAL INFO

Title: 000133049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3
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: -614.281094550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0233 -1.3381 -1.1127 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8888 -85.7680 -77.2024 -8.4644 4.3039 -1.9872

JOB |

Energies

Energy Value Units
SCF Done: -614.281097432 Eh
Zero-point correction 0.219985 Eh
Thermal correction to Energy 0.233194 Eh
Thermal correction to Enthalpy 0.234139 Eh
Thermal correction to Gibbs Free Energy 0.181231 Eh
Sum of electronic and zero-point Energies -614.061112 Eh
Sum of electronic and thermal Energies -614.047903 Eh
Sum of electronic and thermal Enthalpies -614.046959 Eh
Sum of electronic and thermal Free Energies -614.099867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 1.3620 -1.0833 1.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4624 -85.4220 -77.1620 -8.5712 -4.4930 2.0273

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