GENERAL INFO

Title: 000027225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18675
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: -907.280490190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 -1.5267 1.7365 2.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2714 -121.9411 -133.6719 -9.5770 6.1837 0.6138

JOB |

Energies

Energy Value Units
SCF Done: -907.280452799 Eh
Zero-point correction 0.436940 Eh
Thermal correction to Energy 0.459230 Eh
Thermal correction to Enthalpy 0.460174 Eh
Thermal correction to Gibbs Free Energy 0.383606 Eh
Sum of electronic and zero-point Energies -906.843512 Eh
Sum of electronic and thermal Energies -906.821223 Eh
Sum of electronic and thermal Enthalpies -906.820279 Eh
Sum of electronic and thermal Free Energies -906.896847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2789 -2.0162 1.1283 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6327 -123.2558 -132.2356 -11.5384 2.4999 4.4754

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