GENERAL INFO

Title: 000271816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -499.007109577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2834 -0.2935 -0.0657 2.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3263 -55.1385 -65.8214 -3.3684 -3.2095 2.3528

JOB |

Energies

Energy Value Units
SCF Done: -499.007124546 Eh
Zero-point correction 0.184376 Eh
Thermal correction to Energy 0.194446 Eh
Thermal correction to Enthalpy 0.195390 Eh
Thermal correction to Gibbs Free Energy 0.148819 Eh
Sum of electronic and zero-point Energies -498.822749 Eh
Sum of electronic and thermal Energies -498.812679 Eh
Sum of electronic and thermal Enthalpies -498.811735 Eh
Sum of electronic and thermal Free Energies -498.858306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2855 -0.2489 -0.1373 2.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3525 -55.3585 -65.6455 -3.2351 -3.1472 2.9753

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