GENERAL INFO

Title: 000240466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149626
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: -879.795835212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9874 0.1075 0.8877 4.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6004 -113.0329 -114.7060 -11.9892 -4.2237 2.9355

JOB |

Energies

Energy Value Units
SCF Done: -879.795826120 Eh
Zero-point correction 0.254498 Eh
Thermal correction to Energy 0.272027 Eh
Thermal correction to Enthalpy 0.272971 Eh
Thermal correction to Gibbs Free Energy 0.206483 Eh
Sum of electronic and zero-point Energies -879.541328 Eh
Sum of electronic and thermal Energies -879.523799 Eh
Sum of electronic and thermal Enthalpies -879.522855 Eh
Sum of electronic and thermal Free Energies -879.589343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9968 -0.0964 -0.8457 4.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0035 -113.1134 -114.4668 11.8331 4.5679 3.0996

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