GENERAL INFO

Title: 000238722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.127922968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5087 0.8461 0.7206 1.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0667 -80.4270 -87.2251 -1.4330 4.2079 1.2506

JOB |

Energies

Energy Value Units
SCF Done: -687.127916306 Eh
Zero-point correction 0.180900 Eh
Thermal correction to Energy 0.194149 Eh
Thermal correction to Enthalpy 0.195093 Eh
Thermal correction to Gibbs Free Energy 0.137646 Eh
Sum of electronic and zero-point Energies -686.947016 Eh
Sum of electronic and thermal Energies -686.933768 Eh
Sum of electronic and thermal Enthalpies -686.932823 Eh
Sum of electronic and thermal Free Energies -686.990270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5305 -0.4363 -1.0111 1.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9042 -82.7711 -84.6307 3.0397 -3.2369 3.5265

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