GENERAL INFO

Title: 000100932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1088.13830931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1807 -4.1370 -2.2500 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3435 -138.7436 -138.5824 -13.9530 7.8150 -1.3437

JOB |

Energies

Energy Value Units
SCF Done: -1088.13837083 Eh
Zero-point correction 0.384735 Eh
Thermal correction to Energy 0.407383 Eh
Thermal correction to Enthalpy 0.408328 Eh
Thermal correction to Gibbs Free Energy 0.329218 Eh
Sum of electronic and zero-point Energies -1087.753636 Eh
Sum of electronic and thermal Energies -1087.730987 Eh
Sum of electronic and thermal Enthalpies -1087.730043 Eh
Sum of electronic and thermal Free Energies -1087.809153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9649 -4.1665 -2.2994 4.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0468 -140.2201 -138.6148 -18.0553 7.1022 -1.1109

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