GENERAL INFO

Title: 000034066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21477
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: -709.810199922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0202 -0.5385 0.8722 1.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3805 -93.8259 -97.3077 -4.7899 0.2464 1.4806

JOB |

Energies

Energy Value Units
SCF Done: -709.810182386 Eh
Zero-point correction 0.273441 Eh
Thermal correction to Energy 0.288993 Eh
Thermal correction to Enthalpy 0.289937 Eh
Thermal correction to Gibbs Free Energy 0.231082 Eh
Sum of electronic and zero-point Energies -709.536742 Eh
Sum of electronic and thermal Energies -709.521190 Eh
Sum of electronic and thermal Enthalpies -709.520245 Eh
Sum of electronic and thermal Free Energies -709.579100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7191 0.7283 -1.0218 1.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8941 -90.2051 -97.1993 6.1352 -2.0369 -0.0051

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