GENERAL INFO

Title: 000286396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O4
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: -878.619516983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6685 1.3329 1.4543 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0189 -102.5076 -106.7378 3.2082 6.4398 -6.6874

JOB |

Energies

Energy Value Units
SCF Done: -878.619513287 Eh
Zero-point correction 0.234194 Eh
Thermal correction to Energy 0.249968 Eh
Thermal correction to Enthalpy 0.250912 Eh
Thermal correction to Gibbs Free Energy 0.188896 Eh
Sum of electronic and zero-point Energies -878.385320 Eh
Sum of electronic and thermal Energies -878.369545 Eh
Sum of electronic and thermal Enthalpies -878.368601 Eh
Sum of electronic and thermal Free Energies -878.430617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7195 0.9880 -1.6866 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1407 -100.6608 -108.6130 -1.8864 6.4477 6.0745

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