GENERAL INFO

Title: 000181169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106322
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: -611.910864609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8855 -0.8035 -0.0667 2.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3681 -75.0263 -75.2838 3.9351 1.4102 -8.7298

JOB |

Energies

Energy Value Units
SCF Done: -611.910854604 Eh
Zero-point correction 0.178633 Eh
Thermal correction to Energy 0.189248 Eh
Thermal correction to Enthalpy 0.190192 Eh
Thermal correction to Gibbs Free Energy 0.142698 Eh
Sum of electronic and zero-point Energies -611.732222 Eh
Sum of electronic and thermal Energies -611.721607 Eh
Sum of electronic and thermal Enthalpies -611.720663 Eh
Sum of electronic and thermal Free Energies -611.768157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7057 1.2136 -0.4272 2.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4719 -75.2343 -76.5213 3.0341 -0.3304 9.2894

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