GENERAL INFO

Title: 000086853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 O 1
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: -806.553246762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7634 -0.1085 -2.2004 5.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8980 -103.7000 -124.0688 2.1968 4.4381 4.6217

JOB |

Energies

Energy Value Units
SCF Done: -806.553229178 Eh
Zero-point correction 0.349716 Eh
Thermal correction to Energy 0.368183 Eh
Thermal correction to Enthalpy 0.369127 Eh
Thermal correction to Gibbs Free Energy 0.301700 Eh
Sum of electronic and zero-point Energies -806.203513 Eh
Sum of electronic and thermal Energies -806.185046 Eh
Sum of electronic and thermal Enthalpies -806.184102 Eh
Sum of electronic and thermal Free Energies -806.251529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7058 -0.0545 -2.3237 5.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4360 -103.6573 -124.0141 2.0622 4.3350 4.3777

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