GENERAL INFO

Title: 000298089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188734
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: -907.301334420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8721 2.1831 0.3783 2.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5081 -131.0579 -138.2612 -7.0615 -1.6093 -7.4458

JOB |

Energies

Energy Value Units
SCF Done: -907.301296635 Eh
Zero-point correction 0.432257 Eh
Thermal correction to Energy 0.455799 Eh
Thermal correction to Enthalpy 0.456743 Eh
Thermal correction to Gibbs Free Energy 0.379137 Eh
Sum of electronic and zero-point Energies -906.869040 Eh
Sum of electronic and thermal Energies -906.845498 Eh
Sum of electronic and thermal Enthalpies -906.844554 Eh
Sum of electronic and thermal Free Energies -906.922159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8712 2.2064 0.2088 2.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6669 -132.4266 -137.0657 -7.0215 -1.0072 -7.9912

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