GENERAL INFO

Title: 000270573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172754
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: -840.460933760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0006 4.9188 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5213 -83.7517 -106.7904 -0.5618 0.0002 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -840.460928731 Eh
Zero-point correction 0.228208 Eh
Thermal correction to Energy 0.242453 Eh
Thermal correction to Enthalpy 0.243398 Eh
Thermal correction to Gibbs Free Energy 0.186912 Eh
Sum of electronic and zero-point Energies -840.232721 Eh
Sum of electronic and thermal Energies -840.218475 Eh
Sum of electronic and thermal Enthalpies -840.217531 Eh
Sum of electronic and thermal Free Energies -840.274017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0006 4.9188 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5259 -83.7474 -106.5963 -0.4571 -0.0001 0.0025

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