GENERAL INFO

Title: 000226877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143661
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: -840.547112565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5489 -3.7249 0.3764 4.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0393 -107.2436 -100.1564 12.5213 -1.1217 0.9492

JOB |

Energies

Energy Value Units
SCF Done: -840.547133584 Eh
Zero-point correction 0.227609 Eh
Thermal correction to Energy 0.242960 Eh
Thermal correction to Enthalpy 0.243904 Eh
Thermal correction to Gibbs Free Energy 0.182025 Eh
Sum of electronic and zero-point Energies -840.319525 Eh
Sum of electronic and thermal Energies -840.304174 Eh
Sum of electronic and thermal Enthalpies -840.303230 Eh
Sum of electronic and thermal Free Energies -840.365108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5223 -3.7616 -0.0211 4.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3441 -107.6061 -100.0422 -12.0805 -0.0594 -0.1203

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