GENERAL INFO

Title: 000056019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -497.731080080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3170 -1.6745 -0.1578 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3253 -57.4019 -63.9312 0.9317 9.7717 1.8083

JOB |

Energies

Energy Value Units
SCF Done: -497.731045505 Eh
Zero-point correction 0.155743 Eh
Thermal correction to Energy 0.167819 Eh
Thermal correction to Enthalpy 0.168763 Eh
Thermal correction to Gibbs Free Energy 0.116182 Eh
Sum of electronic and zero-point Energies -497.575303 Eh
Sum of electronic and thermal Energies -497.563226 Eh
Sum of electronic and thermal Enthalpies -497.562282 Eh
Sum of electronic and thermal Free Energies -497.614863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 1.7212 0.0151 2.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8746 -57.6023 -63.6685 -1.7298 -9.8604 1.1848

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