GENERAL INFO

Title: 000281518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO
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: -829.753256063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2818 3.0438 -1.5814 3.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2150 -130.4006 -120.7509 -14.3291 3.1024 5.8152

JOB |

Energies

Energy Value Units
SCF Done: -829.753273054 Eh
Zero-point correction 0.390570 Eh
Thermal correction to Energy 0.409220 Eh
Thermal correction to Enthalpy 0.410164 Eh
Thermal correction to Gibbs Free Energy 0.343340 Eh
Sum of electronic and zero-point Energies -829.362703 Eh
Sum of electronic and thermal Energies -829.344053 Eh
Sum of electronic and thermal Enthalpies -829.343109 Eh
Sum of electronic and thermal Free Energies -829.409933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2663 2.8747 1.8816 3.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7707 -129.5097 -122.1632 13.6074 4.3137 -6.8941

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