GENERAL INFO

Title: 000288184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.986949955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 2.4552 -2.8217 3.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0358 -97.1024 -102.3313 -1.9273 3.2297 0.9724

JOB |

Energies

Energy Value Units
SCF Done: -673.986753066 Eh
Zero-point correction 0.300356 Eh
Thermal correction to Energy 0.314546 Eh
Thermal correction to Enthalpy 0.315490 Eh
Thermal correction to Gibbs Free Energy 0.258922 Eh
Sum of electronic and zero-point Energies -673.686397 Eh
Sum of electronic and thermal Energies -673.672207 Eh
Sum of electronic and thermal Enthalpies -673.671263 Eh
Sum of electronic and thermal Free Energies -673.727831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1117 -3.6802 -0.6270 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4759 -100.3123 -99.2137 -4.2689 -1.6817 -2.5864

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