GENERAL INFO

Title: 000001561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -826.375398895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3062 -5.0012 -0.4925 6.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3458 -121.5052 -117.6242 -17.0268 -3.4143 4.7317

JOB |

Energies

Energy Value Units
SCF Done: -826.375332211 Eh
Zero-point correction 0.334223 Eh
Thermal correction to Energy 0.352949 Eh
Thermal correction to Enthalpy 0.353893 Eh
Thermal correction to Gibbs Free Energy 0.285664 Eh
Sum of electronic and zero-point Energies -826.041110 Eh
Sum of electronic and thermal Energies -826.022383 Eh
Sum of electronic and thermal Enthalpies -826.021439 Eh
Sum of electronic and thermal Free Energies -826.089668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3894 -4.9530 0.0092 6.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5902 -120.0141 -118.5604 -18.8829 -1.6834 5.1049

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