GENERAL INFO

Title: 000228049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142662
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: -748.896611940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4865 -0.8732 -3.5530 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3340 -101.7019 -103.1490 -4.3785 3.0119 -4.0379

JOB |

Energies

Energy Value Units
SCF Done: -748.896681142 Eh
Zero-point correction 0.288195 Eh
Thermal correction to Energy 0.304613 Eh
Thermal correction to Enthalpy 0.305557 Eh
Thermal correction to Gibbs Free Energy 0.241099 Eh
Sum of electronic and zero-point Energies -748.608486 Eh
Sum of electronic and thermal Energies -748.592068 Eh
Sum of electronic and thermal Enthalpies -748.591124 Eh
Sum of electronic and thermal Free Energies -748.655582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 -0.2110 -3.6849 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3802 -100.7243 -104.8993 -5.2251 1.3252 -2.4838

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