GENERAL INFO

Title: 000150522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -907.222145694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6432 -0.4534 0.1313 7.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.6912 -128.7616 -127.4752 -0.3743 -6.0346 -1.4032

JOB |

Energies

Energy Value Units
SCF Done: -907.222205418 Eh
Zero-point correction 0.433067 Eh
Thermal correction to Energy 0.456640 Eh
Thermal correction to Enthalpy 0.457584 Eh
Thermal correction to Gibbs Free Energy 0.376076 Eh
Sum of electronic and zero-point Energies -906.789139 Eh
Sum of electronic and thermal Energies -906.765566 Eh
Sum of electronic and thermal Enthalpies -906.764622 Eh
Sum of electronic and thermal Free Energies -906.846130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6490 0.3562 0.0746 7.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1266 -126.5979 -129.4933 -4.8059 0.5089 -0.2665

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