GENERAL INFO

Title: 000049994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -991.797981327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9339 2.6167 1.1842 3.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4062 -110.9328 -122.9344 -11.6492 2.0476 -5.0055

JOB |

Energies

Energy Value Units
SCF Done: -991.798005587 Eh
Zero-point correction 0.241446 Eh
Thermal correction to Energy 0.259666 Eh
Thermal correction to Enthalpy 0.260610 Eh
Thermal correction to Gibbs Free Energy 0.193288 Eh
Sum of electronic and zero-point Energies -991.556560 Eh
Sum of electronic and thermal Energies -991.538340 Eh
Sum of electronic and thermal Enthalpies -991.537396 Eh
Sum of electronic and thermal Free Energies -991.604717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8812 2.5888 1.3222 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5515 -110.0503 -123.4795 -11.9480 1.2307 -4.4496

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