GENERAL INFO

Title: 000259281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O5
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: -990.531455585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -1.5071 -0.0045 1.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1671 -122.7619 -121.4761 -0.0127 -0.1794 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -990.531474904 Eh
Zero-point correction 0.216739 Eh
Thermal correction to Energy 0.235198 Eh
Thermal correction to Enthalpy 0.236142 Eh
Thermal correction to Gibbs Free Energy 0.166731 Eh
Sum of electronic and zero-point Energies -990.314736 Eh
Sum of electronic and thermal Energies -990.296277 Eh
Sum of electronic and thermal Enthalpies -990.295333 Eh
Sum of electronic and thermal Free Energies -990.364744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -1.5070 -0.0032 1.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0703 -122.8564 -121.5749 -0.0086 -1.5957 -0.0040

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