GENERAL INFO

Title: 000255448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.472812839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4559 1.9041 0.2128 1.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6274 -112.3082 -113.2305 -8.5590 -1.5912 0.2266

JOB |

Energies

Energy Value Units
SCF Done: -857.472829733 Eh
Zero-point correction 0.223325 Eh
Thermal correction to Energy 0.238651 Eh
Thermal correction to Enthalpy 0.239595 Eh
Thermal correction to Gibbs Free Energy 0.180454 Eh
Sum of electronic and zero-point Energies -857.249505 Eh
Sum of electronic and thermal Energies -857.234179 Eh
Sum of electronic and thermal Enthalpies -857.233234 Eh
Sum of electronic and thermal Free Energies -857.292376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4354 -1.9206 0.0100 1.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3426 -112.5611 -113.2774 8.0046 -0.0748 -0.0590

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