GENERAL INFO

Title: 000056385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 2
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: -750.250542740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8134 -1.8335 2.6061 3.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7912 -90.7922 -107.0297 -6.2791 4.1816 -1.1180

JOB |

Energies

Energy Value Units
SCF Done: -750.250572255 Eh
Zero-point correction 0.323821 Eh
Thermal correction to Energy 0.341687 Eh
Thermal correction to Enthalpy 0.342631 Eh
Thermal correction to Gibbs Free Energy 0.277714 Eh
Sum of electronic and zero-point Energies -749.926751 Eh
Sum of electronic and thermal Energies -749.908885 Eh
Sum of electronic and thermal Enthalpies -749.907941 Eh
Sum of electronic and thermal Free Energies -749.972859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7445 1.9644 -2.5303 3.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6715 -90.7455 -107.5211 6.6102 -3.7544 -0.0131

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