GENERAL INFO

Title: 000289817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183092
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: -879.776890417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5461 -0.4253 0.8448 1.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2701 -113.5773 -108.7710 -1.3513 0.0113 -3.7732

JOB |

Energies

Energy Value Units
SCF Done: -879.776926343 Eh
Zero-point correction 0.254255 Eh
Thermal correction to Energy 0.271649 Eh
Thermal correction to Enthalpy 0.272593 Eh
Thermal correction to Gibbs Free Energy 0.207226 Eh
Sum of electronic and zero-point Energies -879.522671 Eh
Sum of electronic and thermal Energies -879.505278 Eh
Sum of electronic and thermal Enthalpies -879.504333 Eh
Sum of electronic and thermal Free Energies -879.569700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5155 0.9598 0.0788 1.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2647 -106.8073 -115.6531 -1.8865 0.5859 0.3584

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