GENERAL INFO

Title: 000274428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O3
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: -497.811557187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5418 -3.3803 -0.5018 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0883 -62.5070 -59.3219 -9.3728 2.8044 -2.5187

JOB |

Energies

Energy Value Units
SCF Done: -497.811550260 Eh
Zero-point correction 0.160146 Eh
Thermal correction to Energy 0.170009 Eh
Thermal correction to Enthalpy 0.170953 Eh
Thermal correction to Gibbs Free Energy 0.123618 Eh
Sum of electronic and zero-point Energies -497.651404 Eh
Sum of electronic and thermal Energies -497.641541 Eh
Sum of electronic and thermal Enthalpies -497.640597 Eh
Sum of electronic and thermal Free Energies -497.687932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5342 3.4081 -0.3189 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0961 -62.9036 -59.2519 -9.4794 -3.2232 2.2614

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