GENERAL INFO

Title: 000114064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 3
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: -980.017105874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7309 -0.4213 0.9200 1.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4205 -126.0723 -129.0171 7.1075 -1.4162 -3.3772

JOB |

Energies

Energy Value Units
SCF Done: -980.017136610 Eh
Zero-point correction 0.399330 Eh
Thermal correction to Energy 0.419636 Eh
Thermal correction to Enthalpy 0.420581 Eh
Thermal correction to Gibbs Free Energy 0.352159 Eh
Sum of electronic and zero-point Energies -979.617806 Eh
Sum of electronic and thermal Energies -979.597500 Eh
Sum of electronic and thermal Enthalpies -979.596556 Eh
Sum of electronic and thermal Free Energies -979.664977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5970 0.6306 0.8956 1.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9830 -126.7614 -129.9265 5.2277 -1.3628 2.1617

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