GENERAL INFO

Title: 000041811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27180
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: -904.902966298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9020 -1.2352 0.7179 1.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6162 -124.2458 -127.4144 1.2324 -2.1816 1.0239

JOB |

Energies

Energy Value Units
SCF Done: -904.902950152 Eh
Zero-point correction 0.392252 Eh
Thermal correction to Energy 0.413060 Eh
Thermal correction to Enthalpy 0.414004 Eh
Thermal correction to Gibbs Free Energy 0.341694 Eh
Sum of electronic and zero-point Energies -904.510698 Eh
Sum of electronic and thermal Energies -904.489890 Eh
Sum of electronic and thermal Enthalpies -904.488946 Eh
Sum of electronic and thermal Free Energies -904.561256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8576 1.2112 -0.8074 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6062 -123.9842 -127.3877 -0.2501 2.5902 0.7231

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