GENERAL INFO

Title: 000004947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 5
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: -763.463111689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1254 1.1234 0.0044 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0284 -88.3482 -89.4141 10.4851 0.0192 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -763.463107138 Eh
Zero-point correction 0.206580 Eh
Thermal correction to Energy 0.222143 Eh
Thermal correction to Enthalpy 0.223087 Eh
Thermal correction to Gibbs Free Energy 0.162972 Eh
Sum of electronic and zero-point Energies -763.256528 Eh
Sum of electronic and thermal Energies -763.240964 Eh
Sum of electronic and thermal Enthalpies -763.240020 Eh
Sum of electronic and thermal Free Energies -763.300135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1320 -1.1168 0.0046 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7211 -88.4111 -89.4141 10.4684 -0.0136 -0.0055

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