GENERAL INFO

Title: 000224954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO
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: -867.821744811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3673 1.4865 3.2317 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3491 -116.2115 -136.1074 0.5916 -4.4243 0.9187

JOB |

Energies

Energy Value Units
SCF Done: -867.821722394 Eh
Zero-point correction 0.393742 Eh
Thermal correction to Energy 0.414377 Eh
Thermal correction to Enthalpy 0.415321 Eh
Thermal correction to Gibbs Free Energy 0.343908 Eh
Sum of electronic and zero-point Energies -867.427981 Eh
Sum of electronic and thermal Energies -867.407345 Eh
Sum of electronic and thermal Enthalpies -867.406401 Eh
Sum of electronic and thermal Free Energies -867.477815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3754 -1.9090 2.9952 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7570 -116.4793 -136.0682 0.6296 3.7133 2.2377

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