GENERAL INFO

Title: 000274764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO4
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: -970.762053515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6323 -3.9520 0.6283 4.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7662 -115.4470 -125.3162 0.3055 1.2351 -2.6717

JOB |

Energies

Energy Value Units
SCF Done: -970.761989987 Eh
Zero-point correction 0.233283 Eh
Thermal correction to Energy 0.250484 Eh
Thermal correction to Enthalpy 0.251428 Eh
Thermal correction to Gibbs Free Energy 0.184000 Eh
Sum of electronic and zero-point Energies -970.528707 Eh
Sum of electronic and thermal Energies -970.511506 Eh
Sum of electronic and thermal Enthalpies -970.510562 Eh
Sum of electronic and thermal Free Energies -970.577990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6949 -3.9574 0.1524 4.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4935 -114.2570 -125.9376 0.0855 -0.5332 1.1540

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