GENERAL INFO

Title: 000041938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 1
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: -672.724640959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 -3.8149 -0.7797 4.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9240 -102.4083 -90.8470 -9.6243 -1.1445 -5.0795

JOB |

Energies

Energy Value Units
SCF Done: -672.724630436 Eh
Zero-point correction 0.273645 Eh
Thermal correction to Energy 0.289908 Eh
Thermal correction to Enthalpy 0.290852 Eh
Thermal correction to Gibbs Free Energy 0.228167 Eh
Sum of electronic and zero-point Energies -672.450986 Eh
Sum of electronic and thermal Energies -672.434722 Eh
Sum of electronic and thermal Enthalpies -672.433778 Eh
Sum of electronic and thermal Free Energies -672.496463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0214 -2.6996 2.8159 4.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5422 -98.4810 -94.9582 -5.5629 7.1709 7.4995

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