GENERAL INFO

Title: 000017897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -992.909934934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6123 6.8372 -0.6898 7.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7466 -127.2773 -124.2792 -2.2188 -8.1899 3.5657

JOB |

Energies

Energy Value Units
SCF Done: -992.909910193 Eh
Zero-point correction 0.262758 Eh
Thermal correction to Energy 0.281635 Eh
Thermal correction to Enthalpy 0.282579 Eh
Thermal correction to Gibbs Free Energy 0.213483 Eh
Sum of electronic and zero-point Energies -992.647152 Eh
Sum of electronic and thermal Energies -992.628275 Eh
Sum of electronic and thermal Enthalpies -992.627331 Eh
Sum of electronic and thermal Free Energies -992.696427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2277 6.5968 0.3360 7.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6851 -127.6952 -124.2709 0.1880 -7.2683 2.4088

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