GENERAL INFO

Title: 000152957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98491
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: -862.341952951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9162 0.7707 4.2054 4.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6173 -110.1950 -107.8944 8.8360 2.3125 -8.3125

JOB |

Energies

Energy Value Units
SCF Done: -862.342026732 Eh
Zero-point correction 0.314411 Eh
Thermal correction to Energy 0.331479 Eh
Thermal correction to Enthalpy 0.332423 Eh
Thermal correction to Gibbs Free Energy 0.267432 Eh
Sum of electronic and zero-point Energies -862.027616 Eh
Sum of electronic and thermal Energies -862.010547 Eh
Sum of electronic and thermal Enthalpies -862.009603 Eh
Sum of electronic and thermal Free Energies -862.074595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6467 0.0173 -4.3246 4.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6952 -106.7726 -111.9920 -7.5916 -4.6243 -8.1369

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