GENERAL INFO

Title: 000215827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO2
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: -904.903185837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 1.0615 -4.6414 4.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2580 -130.6077 -129.3357 -3.3641 -6.0711 -0.3551

JOB |

Energies

Energy Value Units
SCF Done: -904.903110308 Eh
Zero-point correction 0.394633 Eh
Thermal correction to Energy 0.413858 Eh
Thermal correction to Enthalpy 0.414802 Eh
Thermal correction to Gibbs Free Energy 0.346330 Eh
Sum of electronic and zero-point Energies -904.508478 Eh
Sum of electronic and thermal Energies -904.489253 Eh
Sum of electronic and thermal Enthalpies -904.488308 Eh
Sum of electronic and thermal Free Energies -904.556780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1293 1.2606 4.5904 4.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7258 -130.3699 -129.5018 4.0698 -6.7304 -0.4390

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