GENERAL INFO

Title: 000223796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O5
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: -763.450047362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3617 1.0365 0.7309 2.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5106 -96.0311 -94.9111 -12.3188 -7.7290 -8.3414

JOB |

Energies

Energy Value Units
SCF Done: -763.450015783 Eh
Zero-point correction 0.206080 Eh
Thermal correction to Energy 0.221526 Eh
Thermal correction to Enthalpy 0.222471 Eh
Thermal correction to Gibbs Free Energy 0.160695 Eh
Sum of electronic and zero-point Energies -763.243935 Eh
Sum of electronic and thermal Energies -763.228489 Eh
Sum of electronic and thermal Enthalpies -763.227545 Eh
Sum of electronic and thermal Free Energies -763.289321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4330 -1.1202 -0.1064 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7346 -101.3114 -86.8139 15.7160 -2.3956 -2.7470

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