GENERAL INFO

Title: 000097973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 1
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: -634.678502561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3976 -2.8014 2.6657 5.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3813 -93.5383 -86.9230 -15.1038 10.0671 4.3332

JOB |

Energies

Energy Value Units
SCF Done: -634.678491031 Eh
Zero-point correction 0.267298 Eh
Thermal correction to Energy 0.282331 Eh
Thermal correction to Enthalpy 0.283276 Eh
Thermal correction to Gibbs Free Energy 0.224005 Eh
Sum of electronic and zero-point Energies -634.411193 Eh
Sum of electronic and thermal Energies -634.396160 Eh
Sum of electronic and thermal Enthalpies -634.395215 Eh
Sum of electronic and thermal Free Energies -634.454486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5338 3.1476 1.9562 5.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5056 -96.2638 -84.5328 -17.1662 -6.0668 -2.5049

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