GENERAL INFO

Title: 000270876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172426
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: -782.371413612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7183 -1.1989 -3.2847 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1279 -97.7704 -105.6286 -10.2383 -2.7280 -15.8735

JOB |

Energies

Energy Value Units
SCF Done: -782.371423853 Eh
Zero-point correction 0.217874 Eh
Thermal correction to Energy 0.233173 Eh
Thermal correction to Enthalpy 0.234117 Eh
Thermal correction to Gibbs Free Energy 0.172502 Eh
Sum of electronic and zero-point Energies -782.153550 Eh
Sum of electronic and thermal Energies -782.138251 Eh
Sum of electronic and thermal Enthalpies -782.137307 Eh
Sum of electronic and thermal Free Energies -782.198921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4895 -1.3010 -3.3567 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1052 -99.2690 -104.3257 -11.5366 -1.9793 -15.5640

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