GENERAL INFO

Title: 000209606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -826.594381670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 0.2461 3.1302 3.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7284 -102.9785 -113.7870 3.0326 9.1521 1.9016

JOB |

Energies

Energy Value Units
SCF Done: -826.594432404 Eh
Zero-point correction 0.348193 Eh
Thermal correction to Energy 0.368988 Eh
Thermal correction to Enthalpy 0.369932 Eh
Thermal correction to Gibbs Free Energy 0.297488 Eh
Sum of electronic and zero-point Energies -826.246239 Eh
Sum of electronic and thermal Energies -826.225445 Eh
Sum of electronic and thermal Enthalpies -826.224501 Eh
Sum of electronic and thermal Free Energies -826.296945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5465 1.8275 -2.0312 3.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4401 -110.8587 -111.5607 -4.0812 -0.0304 7.0950

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