GENERAL INFO

Title: 000255529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O5
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: -877.632156606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2611 1.7731 -2.2984 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1704 -103.1210 -106.4314 0.7093 2.0679 -1.2661

JOB |

Energies

Energy Value Units
SCF Done: -877.632130286 Eh
Zero-point correction 0.223035 Eh
Thermal correction to Energy 0.240481 Eh
Thermal correction to Enthalpy 0.241426 Eh
Thermal correction to Gibbs Free Energy 0.173302 Eh
Sum of electronic and zero-point Energies -877.409096 Eh
Sum of electronic and thermal Energies -877.391649 Eh
Sum of electronic and thermal Enthalpies -877.390705 Eh
Sum of electronic and thermal Free Energies -877.458828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0471 2.7623 -1.4648 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0011 -102.0647 -106.5479 2.7263 3.0493 0.1895

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