GENERAL INFO

Title: 000270491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.320014258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8934 -3.1835 -1.5324 4.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1696 -83.3324 -83.3919 5.4892 2.6944 1.4495

JOB |

Energies

Energy Value Units
SCF Done: -688.320022516 Eh
Zero-point correction 0.201824 Eh
Thermal correction to Energy 0.215530 Eh
Thermal correction to Enthalpy 0.216474 Eh
Thermal correction to Gibbs Free Energy 0.161246 Eh
Sum of electronic and zero-point Energies -688.118199 Eh
Sum of electronic and thermal Energies -688.104492 Eh
Sum of electronic and thermal Enthalpies -688.103548 Eh
Sum of electronic and thermal Free Energies -688.158776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6965 -3.6318 0.0018 4.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2724 -82.4878 -84.5290 -5.2450 0.0159 0.0031

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