GENERAL INFO

Title: 000289445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183393
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: -783.538304458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7745 1.4123 -0.8505 1.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6080 -101.9897 -103.3754 -5.3719 2.5808 -5.0472

JOB |

Energies

Energy Value Units
SCF Done: -783.538340814 Eh
Zero-point correction 0.239605 Eh
Thermal correction to Energy 0.253513 Eh
Thermal correction to Enthalpy 0.254457 Eh
Thermal correction to Gibbs Free Energy 0.197259 Eh
Sum of electronic and zero-point Energies -783.298736 Eh
Sum of electronic and thermal Energies -783.284828 Eh
Sum of electronic and thermal Enthalpies -783.283884 Eh
Sum of electronic and thermal Free Energies -783.341082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7591 1.6530 -0.1000 1.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5401 -97.8200 -107.6370 5.7793 -1.0871 1.0879

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