GENERAL INFO

Title: 000038363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -709.862977884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8760 1.0410 -1.1367 3.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3956 -95.2465 -93.5227 6.4622 -1.8122 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -709.862914367 Eh
Zero-point correction 0.276259 Eh
Thermal correction to Energy 0.291217 Eh
Thermal correction to Enthalpy 0.292161 Eh
Thermal correction to Gibbs Free Energy 0.231252 Eh
Sum of electronic and zero-point Energies -709.586656 Eh
Sum of electronic and thermal Energies -709.571698 Eh
Sum of electronic and thermal Enthalpies -709.570754 Eh
Sum of electronic and thermal Free Energies -709.631663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9010 -1.2522 0.8155 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7029 -94.9473 -93.5837 -6.7197 0.3079 -0.5351

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