GENERAL INFO

Title: 000228684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142185
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: -673.991665523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0854 3.9893 -0.0663 3.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7876 -101.4596 -97.5836 0.9672 3.2892 -3.2005

JOB |

Energies

Energy Value Units
SCF Done: -673.991749042 Eh
Zero-point correction 0.300212 Eh
Thermal correction to Energy 0.315606 Eh
Thermal correction to Enthalpy 0.316550 Eh
Thermal correction to Gibbs Free Energy 0.255973 Eh
Sum of electronic and zero-point Energies -673.691538 Eh
Sum of electronic and thermal Energies -673.676144 Eh
Sum of electronic and thermal Enthalpies -673.675199 Eh
Sum of electronic and thermal Free Energies -673.735776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0191 -3.9592 0.5019 3.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7023 -100.8392 -98.6981 0.5472 -3.1275 3.9091

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