GENERAL INFO

Title: 000078435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -688.331800394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7491 1.0457 0.1493 1.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5257 -86.8744 -83.6998 9.2544 2.1526 0.2083

JOB |

Energies

Energy Value Units
SCF Done: -688.331856315 Eh
Zero-point correction 0.202077 Eh
Thermal correction to Energy 0.216266 Eh
Thermal correction to Enthalpy 0.217210 Eh
Thermal correction to Gibbs Free Energy 0.161739 Eh
Sum of electronic and zero-point Energies -688.129779 Eh
Sum of electronic and thermal Energies -688.115591 Eh
Sum of electronic and thermal Enthalpies -688.114647 Eh
Sum of electronic and thermal Free Energies -688.170117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8160 1.0056 -0.0066 1.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4138 -87.7169 -83.8432 7.8478 -0.0023 0.0122

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