GENERAL INFO

Title: 000015794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 2
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: -783.620249290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1533 4.0330 -0.0115 4.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5556 -92.1895 -109.7412 13.4251 -0.0519 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -783.620258504 Eh
Zero-point correction 0.241647 Eh
Thermal correction to Energy 0.256141 Eh
Thermal correction to Enthalpy 0.257085 Eh
Thermal correction to Gibbs Free Energy 0.200244 Eh
Sum of electronic and zero-point Energies -783.378611 Eh
Sum of electronic and thermal Energies -783.364118 Eh
Sum of electronic and thermal Enthalpies -783.363174 Eh
Sum of electronic and thermal Free Energies -783.420015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1182 4.0342 0.0120 4.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2872 -92.4041 -109.7413 -12.8195 -0.0560 -0.0146

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