GENERAL INFO

Title: 000105651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86684
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: -827.589374639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3814 0.7936 -0.9521 1.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6206 -103.3740 -116.3389 -1.1994 6.1204 4.4976

JOB |

Energies

Energy Value Units
SCF Done: -827.589335296 Eh
Zero-point correction 0.354665 Eh
Thermal correction to Energy 0.375213 Eh
Thermal correction to Enthalpy 0.376157 Eh
Thermal correction to Gibbs Free Energy 0.302065 Eh
Sum of electronic and zero-point Energies -827.234670 Eh
Sum of electronic and thermal Energies -827.214122 Eh
Sum of electronic and thermal Enthalpies -827.213178 Eh
Sum of electronic and thermal Free Energies -827.287270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3500 0.7445 1.0023 1.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7075 -103.0060 -117.0170 1.2772 6.2671 -3.9868

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