GENERAL INFO

Title: 000227665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO2
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: -907.271993259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2069 -0.3741 1.9694 2.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0375 -122.3811 -129.1345 1.1501 -3.9955 -1.8665

JOB |

Energies

Energy Value Units
SCF Done: -907.272039272 Eh
Zero-point correction 0.433633 Eh
Thermal correction to Energy 0.457808 Eh
Thermal correction to Enthalpy 0.458752 Eh
Thermal correction to Gibbs Free Energy 0.379065 Eh
Sum of electronic and zero-point Energies -906.838406 Eh
Sum of electronic and thermal Energies -906.814231 Eh
Sum of electronic and thermal Enthalpies -906.813287 Eh
Sum of electronic and thermal Free Energies -906.892974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4530 0.1136 -1.9606 2.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2578 -123.6708 -128.7424 -0.6437 -2.9285 3.3825

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