GENERAL INFO

Title: 000110772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 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: -842.444171308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 -1.7261 -0.7621 2.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3767 -104.4472 -118.6257 9.3319 5.4782 1.0266

JOB |

Energies

Energy Value Units
SCF Done: -842.444211515 Eh
Zero-point correction 0.327985 Eh
Thermal correction to Energy 0.344848 Eh
Thermal correction to Enthalpy 0.345792 Eh
Thermal correction to Gibbs Free Energy 0.283066 Eh
Sum of electronic and zero-point Energies -842.116227 Eh
Sum of electronic and thermal Energies -842.099363 Eh
Sum of electronic and thermal Enthalpies -842.098419 Eh
Sum of electronic and thermal Free Energies -842.161145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2732 1.6172 -0.8940 2.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0109 -105.2034 -118.4871 8.6642 -6.0604 -1.9791

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