GENERAL INFO

Title: 000093178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59484
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: -711.067537534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0211 3.8141 -0.3518 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2075 -95.7816 -97.3240 2.2336 1.3299 -0.6146

JOB |

Energies

Energy Value Units
SCF Done: -711.067523413 Eh
Zero-point correction 0.297012 Eh
Thermal correction to Energy 0.312702 Eh
Thermal correction to Enthalpy 0.313646 Eh
Thermal correction to Gibbs Free Energy 0.252297 Eh
Sum of electronic and zero-point Energies -710.770512 Eh
Sum of electronic and thermal Energies -710.754821 Eh
Sum of electronic and thermal Enthalpies -710.753877 Eh
Sum of electronic and thermal Free Energies -710.815227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9788 3.8322 -0.2636 3.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2866 -95.9631 -97.3488 2.3888 1.3463 -0.6627

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