GENERAL INFO

Title: 000130944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75419
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: -1088.27188288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6937 -0.2997 0.0600 0.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3915 -144.2099 -141.5164 8.9552 -0.1812 1.1434

JOB |

Energies

Energy Value Units
SCF Done: -1088.27188017 Eh
Zero-point correction 0.387991 Eh
Thermal correction to Energy 0.409660 Eh
Thermal correction to Enthalpy 0.410605 Eh
Thermal correction to Gibbs Free Energy 0.336257 Eh
Sum of electronic and zero-point Energies -1087.883889 Eh
Sum of electronic and thermal Energies -1087.862220 Eh
Sum of electronic and thermal Enthalpies -1087.861276 Eh
Sum of electronic and thermal Free Energies -1087.935623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6840 -0.3244 -0.0409 0.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6699 -144.7471 -141.4598 -7.4292 -0.8607 -0.9000

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