GENERAL INFO

Title: 000263162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167869
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: -498.946910420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3550 -2.1214 1.0676 2.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1671 -68.6720 -57.6865 1.1128 3.2559 0.2435

JOB |

Energies

Energy Value Units
SCF Done: -498.946883633 Eh
Zero-point correction 0.184885 Eh
Thermal correction to Energy 0.194434 Eh
Thermal correction to Enthalpy 0.195378 Eh
Thermal correction to Gibbs Free Energy 0.148716 Eh
Sum of electronic and zero-point Energies -498.761998 Eh
Sum of electronic and thermal Energies -498.752449 Eh
Sum of electronic and thermal Enthalpies -498.751505 Eh
Sum of electronic and thermal Free Energies -498.798167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3895 2.1943 0.8943 2.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4215 -68.5867 -57.4675 1.4694 -3.7106 0.6367

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