GENERAL INFO

Title: 000281070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.522405646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2900 -0.5292 0.5075 0.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1473 -124.2586 -114.5024 0.7163 0.5302 10.0028

JOB |

Energies

Energy Value Units
SCF Done: -902.522380824 Eh
Zero-point correction 0.345313 Eh
Thermal correction to Energy 0.366269 Eh
Thermal correction to Enthalpy 0.367214 Eh
Thermal correction to Gibbs Free Energy 0.293641 Eh
Sum of electronic and zero-point Energies -902.177068 Eh
Sum of electronic and thermal Energies -902.156111 Eh
Sum of electronic and thermal Enthalpies -902.155167 Eh
Sum of electronic and thermal Free Energies -902.228740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3428 -0.5980 -0.3828 0.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1137 -123.8342 -117.8949 3.1763 -4.5037 -9.1440

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