GENERAL INFO

Title: 000254133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.495887764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6873 -0.8332 2.8301 3.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4112 -69.2111 -89.7667 3.0174 -2.5205 5.1280

JOB |

Energies

Energy Value Units
SCF Done: -689.495954558 Eh
Zero-point correction 0.224921 Eh
Thermal correction to Energy 0.239843 Eh
Thermal correction to Enthalpy 0.240787 Eh
Thermal correction to Gibbs Free Energy 0.182013 Eh
Sum of electronic and zero-point Energies -689.271034 Eh
Sum of electronic and thermal Energies -689.256112 Eh
Sum of electronic and thermal Enthalpies -689.255168 Eh
Sum of electronic and thermal Free Energies -689.313942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7091 -1.1184 -2.7245 3.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5852 -79.8427 -88.5588 0.1186 4.7382 -4.5373

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