GENERAL INFO

Title: 000244590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O5
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: -914.496865636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5304 2.9614 2.6774 4.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9027 -102.9907 -110.6643 -1.1995 -4.5085 2.3763

JOB |

Energies

Energy Value Units
SCF Done: -914.496833899 Eh
Zero-point correction 0.208384 Eh
Thermal correction to Energy 0.224649 Eh
Thermal correction to Enthalpy 0.225594 Eh
Thermal correction to Gibbs Free Energy 0.161375 Eh
Sum of electronic and zero-point Energies -914.288450 Eh
Sum of electronic and thermal Energies -914.272185 Eh
Sum of electronic and thermal Enthalpies -914.271240 Eh
Sum of electronic and thermal Free Energies -914.335459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5535 -3.7620 1.3077 4.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7570 -101.9827 -111.4384 -2.8245 3.3711 1.3052

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