GENERAL INFO

Title: 000201140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119721
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: -904.798778185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6635 1.5241 -0.0664 3.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9215 -124.0685 -125.8077 -4.2809 3.9360 -1.6977

JOB |

Energies

Energy Value Units
SCF Done: -904.798764814 Eh
Zero-point correction 0.396096 Eh
Thermal correction to Energy 0.414809 Eh
Thermal correction to Enthalpy 0.415753 Eh
Thermal correction to Gibbs Free Energy 0.351619 Eh
Sum of electronic and zero-point Energies -904.402669 Eh
Sum of electronic and thermal Energies -904.383956 Eh
Sum of electronic and thermal Enthalpies -904.383012 Eh
Sum of electronic and thermal Free Energies -904.447145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6812 -1.4806 0.0688 3.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5800 -123.8903 -125.7988 4.5115 -3.9611 -1.6776

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