GENERAL INFO

Title: 000270559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O4
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: -840.510875980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7318 -2.7084 1.7415 5.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0808 -104.3747 -103.9887 4.5409 9.1336 2.1640

JOB |

Energies

Energy Value Units
SCF Done: -840.510907533 Eh
Zero-point correction 0.226346 Eh
Thermal correction to Energy 0.242509 Eh
Thermal correction to Enthalpy 0.243454 Eh
Thermal correction to Gibbs Free Energy 0.182281 Eh
Sum of electronic and zero-point Energies -840.284562 Eh
Sum of electronic and thermal Energies -840.268398 Eh
Sum of electronic and thermal Enthalpies -840.267454 Eh
Sum of electronic and thermal Free Energies -840.328627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8435 -2.4108 1.8661 5.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6231 -105.7624 -104.9386 7.9308 2.7562 2.0283

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