GENERAL INFO

Title: 000230923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140491
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: -878.548687573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0600 3.6723 -0.3921 5.4884

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2453 -108.5210 -105.7487 -4.3379 7.5963 4.1445

JOB |

Energies

Energy Value Units
SCF Done: -878.548718024 Eh
Zero-point correction 0.232930 Eh
Thermal correction to Energy 0.248028 Eh
Thermal correction to Enthalpy 0.248973 Eh
Thermal correction to Gibbs Free Energy 0.188516 Eh
Sum of electronic and zero-point Energies -878.315788 Eh
Sum of electronic and thermal Energies -878.300690 Eh
Sum of electronic and thermal Enthalpies -878.299745 Eh
Sum of electronic and thermal Free Energies -878.360202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1423 -3.4706 0.9582 5.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2506 -107.2934 -107.1891 3.3953 -8.0935 4.1046

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