GENERAL INFO

Title: 000055056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34445
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: -895.612699822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.7104 -1.3001 1.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8416 -111.4104 -124.5758 -0.9044 0.5256 -1.5314

JOB |

Energies

Energy Value Units
SCF Done: -895.612705264 Eh
Zero-point correction 0.228199 Eh
Thermal correction to Energy 0.244703 Eh
Thermal correction to Enthalpy 0.245647 Eh
Thermal correction to Gibbs Free Energy 0.182507 Eh
Sum of electronic and zero-point Energies -895.384506 Eh
Sum of electronic and thermal Energies -895.368002 Eh
Sum of electronic and thermal Enthalpies -895.367058 Eh
Sum of electronic and thermal Free Energies -895.430198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0373 -1.4807 1.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8190 -112.9390 -122.9770 0.3891 -0.3712 4.5167

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