GENERAL INFO

Title: 000200291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120269
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: -906.088489802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3293 1.0780 -1.5776 1.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7410 -127.6175 -123.2775 2.5786 -10.1346 -0.3172

JOB |

Energies

Energy Value Units
SCF Done: -906.088469420 Eh
Zero-point correction 0.412546 Eh
Thermal correction to Energy 0.435350 Eh
Thermal correction to Enthalpy 0.436294 Eh
Thermal correction to Gibbs Free Energy 0.357481 Eh
Sum of electronic and zero-point Energies -905.675923 Eh
Sum of electronic and thermal Energies -905.653119 Eh
Sum of electronic and thermal Enthalpies -905.652175 Eh
Sum of electronic and thermal Free Energies -905.730988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3039 -0.4869 -1.8518 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6012 -127.3220 -124.8008 -7.0634 -8.2677 1.4402

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