GENERAL INFO

Title: 000236365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.141781427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8456 4.2876 2.4472 5.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0626 -107.9514 -105.3611 -9.1258 -0.4686 -7.5701

JOB |

Energies

Energy Value Units
SCF Done: -787.141744569 Eh
Zero-point correction 0.304571 Eh
Thermal correction to Energy 0.323583 Eh
Thermal correction to Enthalpy 0.324528 Eh
Thermal correction to Gibbs Free Energy 0.255701 Eh
Sum of electronic and zero-point Energies -786.837173 Eh
Sum of electronic and thermal Energies -786.818161 Eh
Sum of electronic and thermal Enthalpies -786.817217 Eh
Sum of electronic and thermal Free Energies -786.886043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6487 -3.0895 -3.8887 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4093 -104.6459 -112.2471 8.3577 3.1152 -7.3768

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