GENERAL INFO

Title: 000234162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2
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: -864.423979028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5694 -0.1085 -3.0642 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8143 -118.2378 -114.9241 -5.2221 8.1451 -14.8657

JOB |

Energies

Energy Value Units
SCF Done: -864.424019651 Eh
Zero-point correction 0.342978 Eh
Thermal correction to Energy 0.361837 Eh
Thermal correction to Enthalpy 0.362782 Eh
Thermal correction to Gibbs Free Energy 0.294910 Eh
Sum of electronic and zero-point Energies -864.081042 Eh
Sum of electronic and thermal Energies -864.062182 Eh
Sum of electronic and thermal Enthalpies -864.061238 Eh
Sum of electronic and thermal Free Energies -864.129110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4819 -1.9064 -2.8276 3.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9751 -109.8210 -114.7927 10.3222 15.0340 1.5046

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