GENERAL INFO

Title: 000210710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO
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: -866.600335560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0393 -0.0497 0.2335 1.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1303 -122.8001 -119.9033 5.8503 3.6454 -0.5714

JOB |

Energies

Energy Value Units
SCF Done: -866.600297403 Eh
Zero-point correction 0.367905 Eh
Thermal correction to Energy 0.389133 Eh
Thermal correction to Enthalpy 0.390077 Eh
Thermal correction to Gibbs Free Energy 0.316298 Eh
Sum of electronic and zero-point Energies -866.232393 Eh
Sum of electronic and thermal Energies -866.211165 Eh
Sum of electronic and thermal Enthalpies -866.210220 Eh
Sum of electronic and thermal Free Energies -866.284000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0457 -0.0846 0.1920 1.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5986 -123.4092 -120.1228 5.6210 2.9127 -0.7761

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