GENERAL INFO

Title: 000281020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176155
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: -748.801010953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9181 -0.6393 0.1191 1.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1409 -101.7732 -99.3237 -3.3516 0.6473 0.0580

JOB |

Energies

Energy Value Units
SCF Done: -748.800984956 Eh
Zero-point correction 0.286891 Eh
Thermal correction to Energy 0.302899 Eh
Thermal correction to Enthalpy 0.303843 Eh
Thermal correction to Gibbs Free Energy 0.242351 Eh
Sum of electronic and zero-point Energies -748.514094 Eh
Sum of electronic and thermal Energies -748.498086 Eh
Sum of electronic and thermal Enthalpies -748.497142 Eh
Sum of electronic and thermal Free Energies -748.558633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8698 0.7118 0.0339 1.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7342 -102.2254 -99.1275 -3.1185 -0.5731 0.2181

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