GENERAL INFO

Title: 000227114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO
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: -830.943750640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 2.0846 1.1639 2.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5435 -122.7473 -124.3235 -0.3070 3.1357 -0.6452

JOB |

Energies

Energy Value Units
SCF Done: -830.943715639 Eh
Zero-point correction 0.411767 Eh
Thermal correction to Energy 0.431464 Eh
Thermal correction to Enthalpy 0.432408 Eh
Thermal correction to Gibbs Free Energy 0.363423 Eh
Sum of electronic and zero-point Energies -830.531949 Eh
Sum of electronic and thermal Energies -830.512252 Eh
Sum of electronic and thermal Enthalpies -830.511308 Eh
Sum of electronic and thermal Free Energies -830.580293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4334 -2.0373 -1.2705 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6488 -122.9344 -124.5078 0.4890 -2.9986 -0.6957

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