GENERAL INFO

Title: 000217681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.952545337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2907 0.6103 0.6644 0.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1790 -93.8300 -96.9022 3.2066 0.8632 -6.8465

JOB |

Energies

Energy Value Units
SCF Done: -673.952473075 Eh
Zero-point correction 0.301903 Eh
Thermal correction to Energy 0.315772 Eh
Thermal correction to Enthalpy 0.316717 Eh
Thermal correction to Gibbs Free Energy 0.260047 Eh
Sum of electronic and zero-point Energies -673.650570 Eh
Sum of electronic and thermal Energies -673.636701 Eh
Sum of electronic and thermal Enthalpies -673.635757 Eh
Sum of electronic and thermal Free Energies -673.692426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3432 -0.4138 0.7806 0.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7941 -90.7999 -100.2643 2.6562 -1.0647 5.3905

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