GENERAL INFO

Title: 000148839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.073766651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3713 2.0401 0.2266 3.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7066 -123.4343 -129.4098 -0.8922 3.5165 2.2245

JOB |

Energies

Energy Value Units
SCF Done: -906.073718346 Eh
Zero-point correction 0.417234 Eh
Thermal correction to Energy 0.437657 Eh
Thermal correction to Enthalpy 0.438601 Eh
Thermal correction to Gibbs Free Energy 0.366760 Eh
Sum of electronic and zero-point Energies -905.656485 Eh
Sum of electronic and thermal Energies -905.636061 Eh
Sum of electronic and thermal Enthalpies -905.635117 Eh
Sum of electronic and thermal Free Energies -905.706959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4011 -2.0024 -0.0411 3.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1984 -123.1828 -129.6814 -0.1362 -3.8021 1.7273

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