GENERAL INFO

Title: 000264249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163214
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: -673.949945580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2218 -3.4714 -1.2469 3.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9563 -106.9789 -89.1429 2.3628 -0.1488 -2.4038

JOB |

Energies

Energy Value Units
SCF Done: -673.949965740 Eh
Zero-point correction 0.296368 Eh
Thermal correction to Energy 0.313070 Eh
Thermal correction to Enthalpy 0.314014 Eh
Thermal correction to Gibbs Free Energy 0.249872 Eh
Sum of electronic and zero-point Energies -673.653598 Eh
Sum of electronic and thermal Energies -673.636896 Eh
Sum of electronic and thermal Enthalpies -673.635951 Eh
Sum of electronic and thermal Free Energies -673.700094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0689 3.6417 0.6240 3.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8838 -104.8041 -91.0966 0.6440 0.7326 -6.0052

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