GENERAL INFO

Title: 000181283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 1 O 3
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: -895.556271152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2041 -1.8784 -1.0885 3.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7941 -104.6227 -120.7798 4.0107 -0.9122 2.1131

JOB |

Energies

Energy Value Units
SCF Done: -895.556251305 Eh
Zero-point correction 0.229056 Eh
Thermal correction to Energy 0.244998 Eh
Thermal correction to Enthalpy 0.245942 Eh
Thermal correction to Gibbs Free Energy 0.182905 Eh
Sum of electronic and zero-point Energies -895.327196 Eh
Sum of electronic and thermal Energies -895.311253 Eh
Sum of electronic and thermal Enthalpies -895.310309 Eh
Sum of electronic and thermal Free Energies -895.373346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2590 2.0405 -0.5505 3.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0214 -104.4486 -121.0277 4.1583 0.9023 2.3702

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