GENERAL INFO

Title: 000202135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 2
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: -788.345941178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2855 -0.9081 -1.9427 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0652 -97.3320 -110.1927 1.8811 2.4335 1.3396

JOB |

Energies

Energy Value Units
SCF Done: -788.345974113 Eh
Zero-point correction 0.331256 Eh
Thermal correction to Energy 0.349018 Eh
Thermal correction to Enthalpy 0.349962 Eh
Thermal correction to Gibbs Free Energy 0.283377 Eh
Sum of electronic and zero-point Energies -788.014719 Eh
Sum of electronic and thermal Energies -787.996956 Eh
Sum of electronic and thermal Enthalpies -787.996012 Eh
Sum of electronic and thermal Free Energies -788.062598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7790 -0.4542 -1.9664 2.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3293 -98.3481 -110.1125 -1.8753 -0.9420 2.6883

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