GENERAL INFO

Title: 000246107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151909
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: -803.648275302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3075 0.2985 0.2372 0.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3156 -97.7250 -121.2333 -4.4690 -9.1083 1.7193

JOB |

Energies

Energy Value Units
SCF Done: -803.648250608 Eh
Zero-point correction 0.244191 Eh
Thermal correction to Energy 0.259164 Eh
Thermal correction to Enthalpy 0.260108 Eh
Thermal correction to Gibbs Free Energy 0.199379 Eh
Sum of electronic and zero-point Energies -803.404060 Eh
Sum of electronic and thermal Energies -803.389087 Eh
Sum of electronic and thermal Enthalpies -803.388143 Eh
Sum of electronic and thermal Free Energies -803.448871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2967 0.2174 -0.3236 0.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4296 -116.0348 -98.5416 -17.5594 -1.5298 -2.0192

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