GENERAL INFO

Title: 000013718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.009496360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6937 0.5176 -0.5586 2.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1409 -98.5395 -96.8120 -0.9272 0.2650 0.8621

JOB |

Energies

Energy Value Units
SCF Done: -711.009420157 Eh
Zero-point correction 0.296401 Eh
Thermal correction to Energy 0.312505 Eh
Thermal correction to Enthalpy 0.313449 Eh
Thermal correction to Gibbs Free Energy 0.251606 Eh
Sum of electronic and zero-point Energies -710.713019 Eh
Sum of electronic and thermal Energies -710.696915 Eh
Sum of electronic and thermal Enthalpies -710.695971 Eh
Sum of electronic and thermal Free Energies -710.757814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7007 -0.3679 -0.6397 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3907 -96.5589 -98.7761 -0.3480 0.9224 -0.5570

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