GENERAL INFO

Title: 000057070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 2
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: -904.896890287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0415 -1.4748 -0.5460 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6006 -132.7714 -122.8049 -3.4994 -3.6940 -3.9550

JOB |

Energies

Energy Value Units
SCF Done: -904.896853401 Eh
Zero-point correction 0.393610 Eh
Thermal correction to Energy 0.414061 Eh
Thermal correction to Enthalpy 0.415005 Eh
Thermal correction to Gibbs Free Energy 0.343022 Eh
Sum of electronic and zero-point Energies -904.503244 Eh
Sum of electronic and thermal Energies -904.482792 Eh
Sum of electronic and thermal Enthalpies -904.481848 Eh
Sum of electronic and thermal Free Energies -904.553831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 1.3954 -0.7258 1.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7293 -131.5636 -123.8911 -3.4999 4.3651 5.0069

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