GENERAL INFO

Title: 000042164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.635501838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5716 -1.1358 1.1585 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2482 -115.0479 -117.9891 11.3830 -24.2821 -5.0797

JOB |

Energies

Energy Value Units
SCF Done: -827.635387280 Eh
Zero-point correction 0.356043 Eh
Thermal correction to Energy 0.376365 Eh
Thermal correction to Enthalpy 0.377309 Eh
Thermal correction to Gibbs Free Energy 0.303263 Eh
Sum of electronic and zero-point Energies -827.279344 Eh
Sum of electronic and thermal Energies -827.259022 Eh
Sum of electronic and thermal Enthalpies -827.258078 Eh
Sum of electronic and thermal Free Energies -827.332124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5682 1.5680 0.4460 3.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1688 -113.0034 -120.4633 -26.6611 2.6104 3.9346

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