GENERAL INFO

Title: 000029171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 1
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: -883.861981328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7777 0.7343 0.4420 1.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0872 -121.3846 -127.7252 7.3510 -2.2378 -6.5121

JOB |

Energies

Energy Value Units
SCF Done: -883.862003863 Eh
Zero-point correction 0.382584 Eh
Thermal correction to Energy 0.403511 Eh
Thermal correction to Enthalpy 0.404455 Eh
Thermal correction to Gibbs Free Energy 0.330957 Eh
Sum of electronic and zero-point Energies -883.479420 Eh
Sum of electronic and thermal Energies -883.458493 Eh
Sum of electronic and thermal Enthalpies -883.457549 Eh
Sum of electronic and thermal Free Energies -883.531047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7159 -0.8786 0.4208 1.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4838 -122.6792 -127.5097 6.5583 2.8611 6.4007

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