GENERAL INFO

Title: 000267543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165080
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: -688.255662038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2835 0.1755 1.1004 2.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4289 -78.7204 -83.7610 3.8443 -7.1532 -3.0548

JOB |

Energies

Energy Value Units
SCF Done: -688.255649802 Eh
Zero-point correction 0.204947 Eh
Thermal correction to Energy 0.217922 Eh
Thermal correction to Enthalpy 0.218866 Eh
Thermal correction to Gibbs Free Energy 0.165561 Eh
Sum of electronic and zero-point Energies -688.050703 Eh
Sum of electronic and thermal Energies -688.037728 Eh
Sum of electronic and thermal Enthalpies -688.036784 Eh
Sum of electronic and thermal Free Energies -688.090089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3388 -0.2130 0.9702 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8389 -77.0897 -84.5117 6.4073 -5.2880 -0.7488

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