GENERAL INFO

Title: 000274333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H9NO4
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: -1045.66245125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0807 -1.2039 -0.0010 1.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0880 -113.3297 -146.9102 10.4857 -0.1150 -0.1344

JOB |

Energies

Energy Value Units
SCF Done: -1045.66246682 Eh
Zero-point correction 0.222652 Eh
Thermal correction to Energy 0.239095 Eh
Thermal correction to Enthalpy 0.240040 Eh
Thermal correction to Gibbs Free Energy 0.178108 Eh
Sum of electronic and zero-point Energies -1045.439815 Eh
Sum of electronic and thermal Energies -1045.423372 Eh
Sum of electronic and thermal Enthalpies -1045.422427 Eh
Sum of electronic and thermal Free Energies -1045.484359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0896 -1.2033 0.0028 1.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2492 -113.1897 -146.9109 -10.5710 -0.0664 0.0757

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