GENERAL INFO

Title: 000134584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 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: -937.922930245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3993 -3.5940 0.9641 4.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1464 -126.0351 -135.9272 13.7372 -5.3222 0.6555

JOB |

Energies

Energy Value Units
SCF Done: -937.922935048 Eh
Zero-point correction 0.378508 Eh
Thermal correction to Energy 0.398490 Eh
Thermal correction to Enthalpy 0.399434 Eh
Thermal correction to Gibbs Free Energy 0.327857 Eh
Sum of electronic and zero-point Energies -937.544427 Eh
Sum of electronic and thermal Energies -937.524445 Eh
Sum of electronic and thermal Enthalpies -937.523501 Eh
Sum of electronic and thermal Free Energies -937.595078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4507 -3.6334 0.6301 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7763 -126.6842 -135.6732 14.0418 -4.0442 1.5999

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