GENERAL INFO

Title: 000048277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.099852139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5141 -0.7831 -1.9373 2.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9613 -122.9662 -127.9208 -5.5749 -2.6159 -4.3652

JOB |

Energies

Energy Value Units
SCF Done: -906.099609822 Eh
Zero-point correction 0.415018 Eh
Thermal correction to Energy 0.435821 Eh
Thermal correction to Enthalpy 0.436765 Eh
Thermal correction to Gibbs Free Energy 0.361313 Eh
Sum of electronic and zero-point Energies -905.684591 Eh
Sum of electronic and thermal Energies -905.663789 Eh
Sum of electronic and thermal Enthalpies -905.662845 Eh
Sum of electronic and thermal Free Energies -905.738296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5526 -0.6919 -1.9415 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4733 -121.9801 -127.7796 -5.4297 -3.0953 -4.2068

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