GENERAL INFO

Title: 000055469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 O 3
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: -1089.42191040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5060 0.0624 3.8332 4.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4359 -137.0430 -149.5630 -0.9421 28.9738 0.9526

JOB |

Energies

Energy Value Units
SCF Done: -1089.42192401 Eh
Zero-point correction 0.411593 Eh
Thermal correction to Energy 0.433594 Eh
Thermal correction to Enthalpy 0.434539 Eh
Thermal correction to Gibbs Free Energy 0.357326 Eh
Sum of electronic and zero-point Energies -1089.010331 Eh
Sum of electronic and thermal Energies -1088.988330 Eh
Sum of electronic and thermal Enthalpies -1088.987385 Eh
Sum of electronic and thermal Free Energies -1089.064598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5376 0.0299 3.8208 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3461 -137.0985 -150.0539 -1.6701 -28.3675 -1.2182

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