GENERAL INFO

Title: 000272803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170957
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: -970.770684438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9716 1.4177 -0.1585 4.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6201 -112.2111 -121.6571 -2.7251 -6.8180 0.8013

JOB |

Energies

Energy Value Units
SCF Done: -970.770661125 Eh
Zero-point correction 0.233678 Eh
Thermal correction to Energy 0.250708 Eh
Thermal correction to Enthalpy 0.251652 Eh
Thermal correction to Gibbs Free Energy 0.187262 Eh
Sum of electronic and zero-point Energies -970.536984 Eh
Sum of electronic and thermal Energies -970.519953 Eh
Sum of electronic and thermal Enthalpies -970.519009 Eh
Sum of electronic and thermal Free Energies -970.583399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9753 -1.2540 0.6549 4.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8573 -113.5474 -120.6780 4.9165 4.0207 -3.6428

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