GENERAL INFO

Title: 000045386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28239
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: -828.541633527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8288 -0.3799 0.8245 1.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6447 -113.9690 -114.3024 -5.2695 -0.8668 -1.8792

JOB |

Energies

Energy Value Units
SCF Done: -828.541628535 Eh
Zero-point correction 0.364741 Eh
Thermal correction to Energy 0.384966 Eh
Thermal correction to Enthalpy 0.385910 Eh
Thermal correction to Gibbs Free Energy 0.311385 Eh
Sum of electronic and zero-point Energies -828.176888 Eh
Sum of electronic and thermal Energies -828.156662 Eh
Sum of electronic and thermal Enthalpies -828.155718 Eh
Sum of electronic and thermal Free Energies -828.230244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8206 0.4958 -0.7689 1.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1829 -114.4581 -114.6495 5.1654 0.8404 -2.1082

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