GENERAL INFO

Title: 000114679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -611.995753205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5240 5.5729 -0.3042 5.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1589 -79.9103 -76.4463 1.9306 -1.2533 0.3587

JOB |

Energies

Energy Value Units
SCF Done: -611.995708538 Eh
Zero-point correction 0.178879 Eh
Thermal correction to Energy 0.189598 Eh
Thermal correction to Enthalpy 0.190542 Eh
Thermal correction to Gibbs Free Energy 0.142831 Eh
Sum of electronic and zero-point Energies -611.816830 Eh
Sum of electronic and thermal Energies -611.806110 Eh
Sum of electronic and thermal Enthalpies -611.805166 Eh
Sum of electronic and thermal Free Energies -611.852878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8182 -5.4734 0.4533 5.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2858 -79.8312 -76.5191 -0.9290 1.1353 0.7171

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