GENERAL INFO

Title: 000067111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 5
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: -952.525091837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 5.4941 -0.4177 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4977 -116.4994 -119.6155 -12.7136 1.2603 -0.4047

JOB |

Energies

Energy Value Units
SCF Done: -952.525093770 Eh
Zero-point correction 0.214033 Eh
Thermal correction to Energy 0.230613 Eh
Thermal correction to Enthalpy 0.231557 Eh
Thermal correction to Gibbs Free Energy 0.169476 Eh
Sum of electronic and zero-point Energies -952.311060 Eh
Sum of electronic and thermal Energies -952.294481 Eh
Sum of electronic and thermal Enthalpies -952.293537 Eh
Sum of electronic and thermal Free Energies -952.355618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9702 -5.5035 0.0027 5.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5672 -116.6531 -119.6608 -12.8228 -0.0481 0.0323

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