GENERAL INFO

Title: 000286994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO
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: -748.853817930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9651 0.8660 1.8295 2.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2284 -102.6827 -102.0668 -2.5774 3.9276 -4.2212

JOB |

Energies

Energy Value Units
SCF Done: -748.853896196 Eh
Zero-point correction 0.288098 Eh
Thermal correction to Energy 0.303896 Eh
Thermal correction to Enthalpy 0.304840 Eh
Thermal correction to Gibbs Free Energy 0.242135 Eh
Sum of electronic and zero-point Energies -748.565798 Eh
Sum of electronic and thermal Energies -748.550000 Eh
Sum of electronic and thermal Enthalpies -748.549056 Eh
Sum of electronic and thermal Free Energies -748.611761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0559 -0.5157 -1.9098 2.2423

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6159 -101.2296 -104.1876 3.4818 -3.2290 -3.7034

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