GENERAL INFO

Title: 000285779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179022
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: -782.346018082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7853 3.4522 -0.2559 6.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8756 -105.8676 -101.2403 -12.7153 -5.1122 2.0580

JOB |

Energies

Energy Value Units
SCF Done: -782.345968828 Eh
Zero-point correction 0.219515 Eh
Thermal correction to Energy 0.233720 Eh
Thermal correction to Enthalpy 0.234664 Eh
Thermal correction to Gibbs Free Energy 0.177382 Eh
Sum of electronic and zero-point Energies -782.126454 Eh
Sum of electronic and thermal Energies -782.112249 Eh
Sum of electronic and thermal Enthalpies -782.111305 Eh
Sum of electronic and thermal Free Energies -782.168587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6476 -3.5834 0.8449 6.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5429 -106.2553 -103.1382 -12.6800 3.5330 0.6856

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