GENERAL INFO

Title: 000270775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3
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: -895.608690275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1133 3.3074 -1.1316 5.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6563 -129.2873 -110.9606 -15.7288 -3.1372 -1.2432

JOB |

Energies

Energy Value Units
SCF Done: -895.608697737 Eh
Zero-point correction 0.229853 Eh
Thermal correction to Energy 0.245847 Eh
Thermal correction to Enthalpy 0.246791 Eh
Thermal correction to Gibbs Free Energy 0.184728 Eh
Sum of electronic and zero-point Energies -895.378844 Eh
Sum of electronic and thermal Energies -895.362851 Eh
Sum of electronic and thermal Enthalpies -895.361906 Eh
Sum of electronic and thermal Free Energies -895.423970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1999 -3.3002 -0.7805 5.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9692 -127.8850 -111.3703 -15.8752 5.0435 3.1100

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