GENERAL INFO

Title: 000255488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156491
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: -803.625014400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 -6.8388 -0.3427 6.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2284 -102.7708 -100.5924 3.9009 3.8030 1.4129

JOB |

Energies

Energy Value Units
SCF Done: -803.625015501 Eh
Zero-point correction 0.243337 Eh
Thermal correction to Energy 0.259439 Eh
Thermal correction to Enthalpy 0.260384 Eh
Thermal correction to Gibbs Free Energy 0.199133 Eh
Sum of electronic and zero-point Energies -803.381678 Eh
Sum of electronic and thermal Energies -803.365576 Eh
Sum of electronic and thermal Enthalpies -803.364632 Eh
Sum of electronic and thermal Free Energies -803.425883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0790 6.2198 0.3308 6.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7157 -96.3156 -101.1517 12.8972 -0.2098 -0.1285

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