GENERAL INFO

Title: 000264830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O
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: -688.771667349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5855 -0.3591 1.1108 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9864 -99.7207 -95.0784 -13.1515 3.5253 5.1176

JOB |

Energies

Energy Value Units
SCF Done: -688.771623340 Eh
Zero-point correction 0.261366 Eh
Thermal correction to Energy 0.277702 Eh
Thermal correction to Enthalpy 0.278646 Eh
Thermal correction to Gibbs Free Energy 0.217688 Eh
Sum of electronic and zero-point Energies -688.510257 Eh
Sum of electronic and thermal Energies -688.493921 Eh
Sum of electronic and thermal Enthalpies -688.492977 Eh
Sum of electronic and thermal Free Energies -688.553935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6118 0.1729 -1.0950 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2119 -98.1800 -96.9408 12.4220 -5.5621 5.8449

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