GENERAL INFO

Title: 000275093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.672893600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6427 -0.3085 0.0082 0.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0898 -101.4352 -101.5204 0.2094 0.2729 -0.0386

JOB |

Energies

Energy Value Units
SCF Done: -803.672894511 Eh
Zero-point correction 0.240939 Eh
Thermal correction to Energy 0.257844 Eh
Thermal correction to Enthalpy 0.258788 Eh
Thermal correction to Gibbs Free Energy 0.194612 Eh
Sum of electronic and zero-point Energies -803.431956 Eh
Sum of electronic and thermal Energies -803.415051 Eh
Sum of electronic and thermal Enthalpies -803.414107 Eh
Sum of electronic and thermal Free Energies -803.478283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6458 0.3020 0.0049 0.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8524 -101.4161 -101.5219 0.4857 0.0068 0.0463

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