GENERAL INFO

Title: 000039085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 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: -980.058239377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0347 -6.8661 -2.8072 8.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9680 -137.2249 -133.2612 7.1503 1.3351 -0.6094

JOB |

Energies

Energy Value Units
SCF Done: -980.058235032 Eh
Zero-point correction 0.396047 Eh
Thermal correction to Energy 0.418554 Eh
Thermal correction to Enthalpy 0.419498 Eh
Thermal correction to Gibbs Free Energy 0.340600 Eh
Sum of electronic and zero-point Energies -979.662188 Eh
Sum of electronic and thermal Energies -979.639681 Eh
Sum of electronic and thermal Enthalpies -979.638737 Eh
Sum of electronic and thermal Free Energies -979.717635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9569 7.4051 -0.9820 8.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7246 -138.8692 -132.8953 6.4308 -0.0935 -1.1333

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