GENERAL INFO

Title: 000088929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 O 1
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: -710.797411276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5479 2.0026 0.7799 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8746 -92.8131 -104.0879 3.6797 5.3626 -0.5556

JOB |

Energies

Energy Value Units
SCF Done: -710.797419378 Eh
Zero-point correction 0.281127 Eh
Thermal correction to Energy 0.297119 Eh
Thermal correction to Enthalpy 0.298063 Eh
Thermal correction to Gibbs Free Energy 0.236943 Eh
Sum of electronic and zero-point Energies -710.516293 Eh
Sum of electronic and thermal Energies -710.500301 Eh
Sum of electronic and thermal Enthalpies -710.499357 Eh
Sum of electronic and thermal Free Energies -710.560477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5151 2.0363 0.7119 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3100 -93.0350 -103.7226 3.6593 5.5393 -0.7859

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