GENERAL INFO

Title: 000123228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 4
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: -610.930491046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2005 -5.0522 0.1518 5.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1216 -84.5077 -67.3685 1.2027 -2.4568 0.4855

JOB |

Energies

Energy Value Units
SCF Done: -610.930498411 Eh
Zero-point correction 0.167248 Eh
Thermal correction to Energy 0.180618 Eh
Thermal correction to Enthalpy 0.181562 Eh
Thermal correction to Gibbs Free Energy 0.125464 Eh
Sum of electronic and zero-point Energies -610.763251 Eh
Sum of electronic and thermal Energies -610.749880 Eh
Sum of electronic and thermal Enthalpies -610.748936 Eh
Sum of electronic and thermal Free Energies -610.805034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.0581 -0.0194 5.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6988 -87.8203 -67.7274 -0.0111 -0.1431 -0.0557

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