GENERAL INFO

Title: 000281495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.920606252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1904 -0.0253 3.6581 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4924 -110.1700 -102.1432 -12.5935 -6.2750 -0.2936

JOB |

Energies

Energy Value Units
SCF Done: -785.920613031 Eh
Zero-point correction 0.282449 Eh
Thermal correction to Energy 0.300077 Eh
Thermal correction to Enthalpy 0.301021 Eh
Thermal correction to Gibbs Free Energy 0.235267 Eh
Sum of electronic and zero-point Energies -785.638164 Eh
Sum of electronic and thermal Energies -785.620536 Eh
Sum of electronic and thermal Enthalpies -785.619592 Eh
Sum of electronic and thermal Free Energies -785.685346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2620 -1.7537 -3.1150 5.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7616 -109.4722 -104.5241 13.3055 -0.7631 3.5001

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