GENERAL INFO

Title: 000213845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O3
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: -840.129095998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1951 -4.7285 0.6600 5.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1928 -103.2724 -113.1599 -18.0538 2.5024 0.1890

JOB |

Energies

Energy Value Units
SCF Done: -840.129103854 Eh
Zero-point correction 0.207639 Eh
Thermal correction to Energy 0.224942 Eh
Thermal correction to Enthalpy 0.225886 Eh
Thermal correction to Gibbs Free Energy 0.158638 Eh
Sum of electronic and zero-point Energies -839.921465 Eh
Sum of electronic and thermal Energies -839.904162 Eh
Sum of electronic and thermal Enthalpies -839.903218 Eh
Sum of electronic and thermal Free Energies -839.970466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1841 -4.7791 0.0097 5.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5247 -102.8044 -112.9310 18.4780 -0.0897 0.0226

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