GENERAL INFO

Title: 000274786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169630
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: -829.706050420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1031 -0.3887 2.3093 3.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1714 -125.1263 -128.0592 1.3590 9.1710 -9.9031

JOB |

Energies

Energy Value Units
SCF Done: -829.706062598 Eh
Zero-point correction 0.389078 Eh
Thermal correction to Energy 0.408623 Eh
Thermal correction to Enthalpy 0.409567 Eh
Thermal correction to Gibbs Free Energy 0.340357 Eh
Sum of electronic and zero-point Energies -829.316984 Eh
Sum of electronic and thermal Energies -829.297440 Eh
Sum of electronic and thermal Enthalpies -829.296496 Eh
Sum of electronic and thermal Free Energies -829.365706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0131 0.0317 2.4188 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8308 -129.5931 -123.5115 4.3231 9.5336 -8.0360

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