GENERAL INFO

Title: 000270468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2
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: -903.757857808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6806 2.2146 0.7659 2.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9311 -123.4899 -129.4081 0.5748 -3.9809 2.5081

JOB |

Energies

Energy Value Units
SCF Done: -903.757831962 Eh
Zero-point correction 0.370250 Eh
Thermal correction to Energy 0.391271 Eh
Thermal correction to Enthalpy 0.392215 Eh
Thermal correction to Gibbs Free Energy 0.318705 Eh
Sum of electronic and zero-point Energies -903.387582 Eh
Sum of electronic and thermal Energies -903.366561 Eh
Sum of electronic and thermal Enthalpies -903.365617 Eh
Sum of electronic and thermal Free Energies -903.439127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 2.1978 0.8315 2.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0641 -123.7918 -129.5396 0.9184 -2.7579 2.7160

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