GENERAL INFO

Title: 000049447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -862.287956136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8678 1.3536 -0.7626 4.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0951 -89.4755 -111.9475 -5.7230 1.6226 9.7818

JOB |

Energies

Energy Value Units
SCF Done: -862.288010505 Eh
Zero-point correction 0.309904 Eh
Thermal correction to Energy 0.329280 Eh
Thermal correction to Enthalpy 0.330224 Eh
Thermal correction to Gibbs Free Energy 0.261742 Eh
Sum of electronic and zero-point Energies -861.978107 Eh
Sum of electronic and thermal Energies -861.958730 Eh
Sum of electronic and thermal Enthalpies -861.957786 Eh
Sum of electronic and thermal Free Energies -862.026269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8921 -0.2913 -1.4609 4.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6250 -85.6409 -116.1357 4.4220 -4.8617 0.3349

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