GENERAL INFO

Title: 000259684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160044
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: -970.666152698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7718 -4.3434 0.0135 5.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7390 -115.0104 -129.0218 -9.7821 -1.8408 1.6102

JOB |

Energies

Energy Value Units
SCF Done: -970.666178043 Eh
Zero-point correction 0.233113 Eh
Thermal correction to Energy 0.250222 Eh
Thermal correction to Enthalpy 0.251167 Eh
Thermal correction to Gibbs Free Energy 0.187860 Eh
Sum of electronic and zero-point Energies -970.433065 Eh
Sum of electronic and thermal Energies -970.415956 Eh
Sum of electronic and thermal Enthalpies -970.415011 Eh
Sum of electronic and thermal Free Energies -970.478318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7223 4.3859 -0.0239 5.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7754 -114.2065 -129.1514 -8.7641 -0.9117 0.4626

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