GENERAL INFO

Title: 000075653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47912
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: -688.331558111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2343 1.6732 -0.7054 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6376 -87.7501 -83.9862 7.8981 -4.3688 0.8203

JOB |

Energies

Energy Value Units
SCF Done: -688.331585932 Eh
Zero-point correction 0.202641 Eh
Thermal correction to Energy 0.216500 Eh
Thermal correction to Enthalpy 0.217444 Eh
Thermal correction to Gibbs Free Energy 0.161618 Eh
Sum of electronic and zero-point Energies -688.128945 Eh
Sum of electronic and thermal Energies -688.115086 Eh
Sum of electronic and thermal Enthalpies -688.114142 Eh
Sum of electronic and thermal Free Energies -688.169968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3930 -1.6978 -0.0014 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3435 -88.8853 -83.9933 -6.5957 0.0135 0.0041

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