GENERAL INFO

Title: 000055163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -674.308217130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7102 -1.2006 1.2569 5.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3925 -77.4150 -87.9098 -0.5113 3.8775 1.9888

JOB |

Energies

Energy Value Units
SCF Done: -674.308149236 Eh
Zero-point correction 0.311653 Eh
Thermal correction to Energy 0.327497 Eh
Thermal correction to Enthalpy 0.328442 Eh
Thermal correction to Gibbs Free Energy 0.268502 Eh
Sum of electronic and zero-point Energies -673.996496 Eh
Sum of electronic and thermal Energies -673.980652 Eh
Sum of electronic and thermal Enthalpies -673.979708 Eh
Sum of electronic and thermal Free Energies -674.039647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6866 -1.4832 0.9104 4.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3495 -78.4129 -87.1697 -0.7176 3.5852 3.7530

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