GENERAL INFO

Title: 000288937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.114567312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3243 -1.0136 2.7145 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9138 -93.2483 -103.7307 -1.2716 -1.8095 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -675.114552271 Eh
Zero-point correction 0.318767 Eh
Thermal correction to Energy 0.335176 Eh
Thermal correction to Enthalpy 0.336120 Eh
Thermal correction to Gibbs Free Energy 0.274608 Eh
Sum of electronic and zero-point Energies -674.795785 Eh
Sum of electronic and thermal Energies -674.779376 Eh
Sum of electronic and thermal Enthalpies -674.778432 Eh
Sum of electronic and thermal Free Energies -674.839945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4643 1.0036 -2.5917 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7575 -93.4161 -103.6373 0.7215 2.8045 0.4342

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