GENERAL INFO

Title: 000177995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 5
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: -953.737583541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3116 -6.6963 -1.7187 6.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2515 -113.1335 -119.0235 -0.5792 9.3249 4.9699

JOB |

Energies

Energy Value Units
SCF Done: -953.737575652 Eh
Zero-point correction 0.237050 Eh
Thermal correction to Energy 0.253905 Eh
Thermal correction to Enthalpy 0.254849 Eh
Thermal correction to Gibbs Free Energy 0.191310 Eh
Sum of electronic and zero-point Energies -953.500526 Eh
Sum of electronic and thermal Energies -953.483671 Eh
Sum of electronic and thermal Enthalpies -953.482726 Eh
Sum of electronic and thermal Free Energies -953.546266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2668 -6.7047 -1.6934 6.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9573 -112.8902 -119.2903 -0.6555 9.0459 5.0734

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