GENERAL INFO

Title: 000006040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -749.073326176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7248 -0.6232 -0.2548 2.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0264 -103.2896 -101.7826 0.6108 -0.7545 -0.2674

JOB |

Energies

Energy Value Units
SCF Done: -749.073306449 Eh
Zero-point correction 0.305744 Eh
Thermal correction to Energy 0.320651 Eh
Thermal correction to Enthalpy 0.321595 Eh
Thermal correction to Gibbs Free Energy 0.262464 Eh
Sum of electronic and zero-point Energies -748.767562 Eh
Sum of electronic and thermal Energies -748.752656 Eh
Sum of electronic and thermal Enthalpies -748.751712 Eh
Sum of electronic and thermal Free Energies -748.810843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7264 -0.6641 -0.0516 2.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9658 -103.2660 -101.7529 -0.1721 -1.1406 -0.3089

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