GENERAL INFO

Title: 000251599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154887
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: -765.599405286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8607 -0.1908 -0.8051 1.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8083 -88.2112 -95.5152 0.2322 4.6488 -1.9652

JOB |

Energies

Energy Value Units
SCF Done: -765.599438761 Eh
Zero-point correction 0.237490 Eh
Thermal correction to Energy 0.252280 Eh
Thermal correction to Enthalpy 0.253224 Eh
Thermal correction to Gibbs Free Energy 0.194037 Eh
Sum of electronic and zero-point Energies -765.361949 Eh
Sum of electronic and thermal Energies -765.347159 Eh
Sum of electronic and thermal Enthalpies -765.346215 Eh
Sum of electronic and thermal Free Energies -765.405402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8917 0.0896 0.7891 1.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7624 -88.2472 -95.3165 -0.1337 -4.8747 -1.4800

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