GENERAL INFO

Title: 000238565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -801.905926265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -2.2113 -0.0010 2.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0280 -95.9474 -116.9860 -0.0013 27.1830 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -801.905899320 Eh
Zero-point correction 0.271653 Eh
Thermal correction to Energy 0.289172 Eh
Thermal correction to Enthalpy 0.290116 Eh
Thermal correction to Gibbs Free Energy 0.221956 Eh
Sum of electronic and zero-point Energies -801.634246 Eh
Sum of electronic and thermal Energies -801.616727 Eh
Sum of electronic and thermal Enthalpies -801.615783 Eh
Sum of electronic and thermal Free Energies -801.683944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 2.2116 0.0003 2.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6768 -95.7467 -109.3354 -0.0076 -27.0868 -0.0014

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