GENERAL INFO

Title: 000297115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189206
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: -763.415964877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8614 2.1207 1.4537 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9008 -91.6546 -89.7151 -6.8195 -4.5919 -3.0826

JOB |

Energies

Energy Value Units
SCF Done: -763.415988668 Eh
Zero-point correction 0.204870 Eh
Thermal correction to Energy 0.220923 Eh
Thermal correction to Enthalpy 0.221867 Eh
Thermal correction to Gibbs Free Energy 0.160521 Eh
Sum of electronic and zero-point Energies -763.211119 Eh
Sum of electronic and thermal Energies -763.195066 Eh
Sum of electronic and thermal Enthalpies -763.194122 Eh
Sum of electronic and thermal Free Energies -763.255468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1517 1.9301 1.3113 3.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0053 -89.6844 -88.9081 -9.7054 -4.9105 -1.9092

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