GENERAL INFO

Title: 000124063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 4
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: -877.438261389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 1.4159 0.0011 1.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7078 -114.1733 -111.2910 -2.0222 -0.0103 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -877.438302612 Eh
Zero-point correction 0.211000 Eh
Thermal correction to Energy 0.226033 Eh
Thermal correction to Enthalpy 0.226977 Eh
Thermal correction to Gibbs Free Energy 0.169360 Eh
Sum of electronic and zero-point Energies -877.227303 Eh
Sum of electronic and thermal Energies -877.212270 Eh
Sum of electronic and thermal Enthalpies -877.211326 Eh
Sum of electronic and thermal Free Energies -877.268943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5938 1.4015 0.0015 1.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7849 -114.0237 -111.2919 -2.5966 -0.0093 -0.0031

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