GENERAL INFO

Title: 000230859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135460
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: -802.457745760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3005 9.3293 0.4342 9.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2560 -109.5605 -97.7292 0.0023 -7.0741 3.2767

JOB |

Energies

Energy Value Units
SCF Done: -802.457684412 Eh
Zero-point correction 0.219990 Eh
Thermal correction to Energy 0.235594 Eh
Thermal correction to Enthalpy 0.236538 Eh
Thermal correction to Gibbs Free Energy 0.175431 Eh
Sum of electronic and zero-point Energies -802.237694 Eh
Sum of electronic and thermal Energies -802.222090 Eh
Sum of electronic and thermal Enthalpies -802.221146 Eh
Sum of electronic and thermal Free Energies -802.282254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4116 9.2779 1.0327 9.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9474 -101.7567 -99.9024 1.4865 -2.1271 -2.0632

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