GENERAL INFO

Title: 000214624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O4
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: -802.477517874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5438 6.0504 0.0003 6.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3736 -107.1665 -99.1810 2.5843 -0.0003 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -802.477499101 Eh
Zero-point correction 0.220047 Eh
Thermal correction to Energy 0.235965 Eh
Thermal correction to Enthalpy 0.236909 Eh
Thermal correction to Gibbs Free Energy 0.175084 Eh
Sum of electronic and zero-point Energies -802.257452 Eh
Sum of electronic and thermal Energies -802.241534 Eh
Sum of electronic and thermal Enthalpies -802.240590 Eh
Sum of electronic and thermal Free Energies -802.302415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8819 5.9539 0.0003 6.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2762 -107.5217 -99.1815 4.9731 -0.0001 0.0001

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