GENERAL INFO

Title: 000240130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.548782938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3005 -3.4642 -1.3172 4.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3596 -83.5119 -95.7947 -3.7811 2.6196 -3.4945

JOB |

Energies

Energy Value Units
SCF Done: -765.548750670 Eh
Zero-point correction 0.235118 Eh
Thermal correction to Energy 0.251475 Eh
Thermal correction to Enthalpy 0.252420 Eh
Thermal correction to Gibbs Free Energy 0.187949 Eh
Sum of electronic and zero-point Energies -765.313632 Eh
Sum of electronic and thermal Energies -765.297275 Eh
Sum of electronic and thermal Enthalpies -765.296331 Eh
Sum of electronic and thermal Free Energies -765.360801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1137 2.9238 -2.4519 4.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0523 -83.3382 -96.7532 -4.7206 -0.8545 -1.3162

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