GENERAL INFO

Title: 000074156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -689.992076125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5692 3.5068 0.9964 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2051 -105.6353 -88.4375 0.7233 -0.9341 -3.3271

JOB |

Energies

Energy Value Units
SCF Done: -689.992037941 Eh
Zero-point correction 0.288041 Eh
Thermal correction to Energy 0.303284 Eh
Thermal correction to Enthalpy 0.304228 Eh
Thermal correction to Gibbs Free Energy 0.244340 Eh
Sum of electronic and zero-point Energies -689.703997 Eh
Sum of electronic and thermal Energies -689.688754 Eh
Sum of electronic and thermal Enthalpies -689.687809 Eh
Sum of electronic and thermal Free Energies -689.747698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5318 -3.6818 0.0127 5.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7791 -106.1893 -87.7292 0.9247 -0.1174 0.1330

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