GENERAL INFO

Title: 000255611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156390
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: -782.399849180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3959 5.6436 -0.2964 6.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2094 -102.3973 -106.9623 -8.8681 4.6489 -0.5563

JOB |

Energies

Energy Value Units
SCF Done: -782.399846885 Eh
Zero-point correction 0.219934 Eh
Thermal correction to Energy 0.234370 Eh
Thermal correction to Enthalpy 0.235314 Eh
Thermal correction to Gibbs Free Energy 0.178251 Eh
Sum of electronic and zero-point Energies -782.179913 Eh
Sum of electronic and thermal Energies -782.165477 Eh
Sum of electronic and thermal Enthalpies -782.164532 Eh
Sum of electronic and thermal Free Energies -782.221596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3488 -5.6720 0.2906 6.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1316 -102.5491 -107.0305 8.2080 -4.6158 -0.3903

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