GENERAL INFO

Title: 000034572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -879.243139764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0004 -0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8688 -104.2968 -122.6488 -21.9108 -0.2065 0.1364

JOB |

Energies

Energy Value Units
SCF Done: -879.243145971 Eh
Zero-point correction 0.303743 Eh
Thermal correction to Energy 0.323804 Eh
Thermal correction to Enthalpy 0.324748 Eh
Thermal correction to Gibbs Free Energy 0.253858 Eh
Sum of electronic and zero-point Energies -878.939403 Eh
Sum of electronic and thermal Energies -878.919342 Eh
Sum of electronic and thermal Enthalpies -878.918398 Eh
Sum of electronic and thermal Free Energies -878.989288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 -0.0034 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5338 -103.6307 -122.6498 -22.1793 -0.0515 0.0022

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