GENERAL INFO

Title: 000185899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110805
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: -611.909488029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9777 -1.5305 2.5117 4.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1136 -78.5515 -77.8947 1.9173 -6.7352 -5.9880

JOB |

Energies

Energy Value Units
SCF Done: -611.909487215 Eh
Zero-point correction 0.178520 Eh
Thermal correction to Energy 0.189447 Eh
Thermal correction to Enthalpy 0.190391 Eh
Thermal correction to Gibbs Free Energy 0.141880 Eh
Sum of electronic and zero-point Energies -611.730967 Eh
Sum of electronic and thermal Energies -611.720040 Eh
Sum of electronic and thermal Enthalpies -611.719096 Eh
Sum of electronic and thermal Free Energies -611.767607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0634 1.4023 -2.4832 4.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0644 -78.7224 -77.1831 -1.4807 6.6271 -6.2361

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