GENERAL INFO

Title: 000209666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122804
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: -904.918047518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6508 -0.8835 1.1690 1.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8219 -121.1273 -124.7193 0.1595 -7.3005 2.0464

JOB |

Energies

Energy Value Units
SCF Done: -904.918063733 Eh
Zero-point correction 0.394632 Eh
Thermal correction to Energy 0.414488 Eh
Thermal correction to Enthalpy 0.415433 Eh
Thermal correction to Gibbs Free Energy 0.345600 Eh
Sum of electronic and zero-point Energies -904.523431 Eh
Sum of electronic and thermal Energies -904.503575 Eh
Sum of electronic and thermal Enthalpies -904.502631 Eh
Sum of electronic and thermal Free Energies -904.572464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7007 0.8512 1.1645 1.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7961 -121.0132 -124.7177 0.2929 7.4024 -1.4905

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