GENERAL INFO

Title: 000294417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.384279159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 -0.0101 -1.4973 1.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1525 -116.8320 -96.3048 -0.0354 -5.0675 0.1451

JOB |

Energies

Energy Value Units
SCF Done: -782.384275650 Eh
Zero-point correction 0.218011 Eh
Thermal correction to Energy 0.232836 Eh
Thermal correction to Enthalpy 0.233780 Eh
Thermal correction to Gibbs Free Energy 0.173851 Eh
Sum of electronic and zero-point Energies -782.166264 Eh
Sum of electronic and thermal Energies -782.151440 Eh
Sum of electronic and thermal Enthalpies -782.150496 Eh
Sum of electronic and thermal Free Energies -782.210425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7333 1.4903 -0.0044 1.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9881 -96.4256 -116.8328 -4.8997 0.0113 -0.0536

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