GENERAL INFO

Title: 000203047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -977.670742078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3822 -1.5281 0.5521 2.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4343 -130.9030 -131.2538 -14.7498 -0.1265 2.8385

JOB |

Energies

Energy Value Units
SCF Done: -977.670763815 Eh
Zero-point correction 0.352234 Eh
Thermal correction to Energy 0.372709 Eh
Thermal correction to Enthalpy 0.373653 Eh
Thermal correction to Gibbs Free Energy 0.303686 Eh
Sum of electronic and zero-point Energies -977.318530 Eh
Sum of electronic and thermal Energies -977.298055 Eh
Sum of electronic and thermal Enthalpies -977.297111 Eh
Sum of electronic and thermal Free Energies -977.367078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8468 -1.8888 0.5147 2.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0934 -121.9330 -131.1723 -12.9507 0.6452 2.9657

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