GENERAL INFO

Title: 000262533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168363
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: -904.934320797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2665 0.3867 0.4311 1.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0033 -126.5286 -125.9637 -5.6033 -5.7976 3.8463

JOB |

Energies

Energy Value Units
SCF Done: -904.934288563 Eh
Zero-point correction 0.391555 Eh
Thermal correction to Energy 0.413916 Eh
Thermal correction to Enthalpy 0.414860 Eh
Thermal correction to Gibbs Free Energy 0.334707 Eh
Sum of electronic and zero-point Energies -904.542734 Eh
Sum of electronic and thermal Energies -904.520373 Eh
Sum of electronic and thermal Enthalpies -904.519429 Eh
Sum of electronic and thermal Free Energies -904.599581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2758 -0.5587 0.0111 1.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2235 -122.1607 -130.1026 -8.4795 0.0795 -0.1327

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