GENERAL INFO

Title: 000224105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.435224885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7242 3.3342 -0.1442 5.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2750 -99.3766 -104.5309 4.1940 -0.4550 -0.2543

JOB |

Energies

Energy Value Units
SCF Done: -708.435225762 Eh
Zero-point correction 0.237864 Eh
Thermal correction to Energy 0.252203 Eh
Thermal correction to Enthalpy 0.253147 Eh
Thermal correction to Gibbs Free Energy 0.196530 Eh
Sum of electronic and zero-point Energies -708.197362 Eh
Sum of electronic and thermal Energies -708.183023 Eh
Sum of electronic and thermal Enthalpies -708.182079 Eh
Sum of electronic and thermal Free Energies -708.238696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7058 -3.3578 0.0099 5.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4381 -99.3620 -104.5450 -4.5439 -0.0456 -0.0235

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