GENERAL INFO

Title: 000281463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.762220389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1653 -0.4772 2.3728 2.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8414 -101.5205 -114.7012 2.6375 0.5691 -2.0814

JOB |

Energies

Energy Value Units
SCF Done: -879.762139236 Eh
Zero-point correction 0.256946 Eh
Thermal correction to Energy 0.272545 Eh
Thermal correction to Enthalpy 0.273490 Eh
Thermal correction to Gibbs Free Energy 0.211584 Eh
Sum of electronic and zero-point Energies -879.505193 Eh
Sum of electronic and thermal Energies -879.489594 Eh
Sum of electronic and thermal Enthalpies -879.488650 Eh
Sum of electronic and thermal Free Energies -879.550555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2168 1.4065 1.9385 2.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4637 -102.3208 -114.5305 1.8544 -0.3628 -3.3425

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