GENERAL INFO

Title: 000284662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.570488014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2457 3.8359 -1.2446 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1244 -100.2839 -106.9028 11.3875 1.9282 5.7656

JOB |

Energies

Energy Value Units
SCF Done: -783.570496403 Eh
Zero-point correction 0.243017 Eh
Thermal correction to Energy 0.257759 Eh
Thermal correction to Enthalpy 0.258703 Eh
Thermal correction to Gibbs Free Energy 0.201395 Eh
Sum of electronic and zero-point Energies -783.327480 Eh
Sum of electronic and thermal Energies -783.312738 Eh
Sum of electronic and thermal Enthalpies -783.311793 Eh
Sum of electronic and thermal Free Energies -783.369102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2410 -3.8069 -1.3383 4.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3872 -100.0122 -107.4328 11.7512 -1.0416 -5.5907

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