GENERAL INFO

Title: 000096431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 1
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: -828.536249034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9301 2.0522 0.4807 2.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1332 -115.0327 -117.3785 -1.7910 -0.3207 -0.3641

JOB |

Energies

Energy Value Units
SCF Done: -828.536244148 Eh
Zero-point correction 0.363874 Eh
Thermal correction to Energy 0.383964 Eh
Thermal correction to Enthalpy 0.384908 Eh
Thermal correction to Gibbs Free Energy 0.314274 Eh
Sum of electronic and zero-point Energies -828.172370 Eh
Sum of electronic and thermal Energies -828.152280 Eh
Sum of electronic and thermal Enthalpies -828.151336 Eh
Sum of electronic and thermal Free Energies -828.221970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0112 -1.7030 1.1760 2.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7490 -115.6023 -117.4877 -1.5598 0.9227 -0.2332

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