GENERAL INFO

Title: 000272395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4
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: -893.385749590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0066 0.6697 0.0000 4.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7116 -96.8767 -109.6651 14.7132 -0.0016 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -893.385751337 Eh
Zero-point correction 0.199817 Eh
Thermal correction to Energy 0.214610 Eh
Thermal correction to Enthalpy 0.215554 Eh
Thermal correction to Gibbs Free Energy 0.156875 Eh
Sum of electronic and zero-point Energies -893.185935 Eh
Sum of electronic and thermal Energies -893.171142 Eh
Sum of electronic and thermal Enthalpies -893.170197 Eh
Sum of electronic and thermal Free Energies -893.228876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0111 -0.6426 0.0000 4.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5782 -97.1135 -109.6651 -14.9592 0.0016 0.0007

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