GENERAL INFO

Title: 000200028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3
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: -902.712818322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0141 -1.2473 0.1918 5.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4630 -123.3441 -121.2637 -0.0106 4.2254 2.7360

JOB |

Energies

Energy Value Units
SCF Done: -902.712696144 Eh
Zero-point correction 0.362591 Eh
Thermal correction to Energy 0.382154 Eh
Thermal correction to Enthalpy 0.383098 Eh
Thermal correction to Gibbs Free Energy 0.312480 Eh
Sum of electronic and zero-point Energies -902.350105 Eh
Sum of electronic and thermal Energies -902.330542 Eh
Sum of electronic and thermal Enthalpies -902.329598 Eh
Sum of electronic and thermal Free Energies -902.400216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0183 -1.2277 0.2127 5.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8037 -123.9870 -120.9452 -0.6693 3.3718 2.3481

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