GENERAL INFO

Title: 000056794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36250
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: -826.410782363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 -4.3021 -0.9264 4.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3270 -112.5259 -113.9639 11.5216 3.4333 -0.2834

JOB |

Energies

Energy Value Units
SCF Done: -826.410662787 Eh
Zero-point correction 0.338862 Eh
Thermal correction to Energy 0.356020 Eh
Thermal correction to Enthalpy 0.356964 Eh
Thermal correction to Gibbs Free Energy 0.292238 Eh
Sum of electronic and zero-point Energies -826.071801 Eh
Sum of electronic and thermal Energies -826.054643 Eh
Sum of electronic and thermal Enthalpies -826.053699 Eh
Sum of electronic and thermal Free Energies -826.118425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 -4.4029 -0.0567 4.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1721 -113.2082 -113.8222 12.5587 0.9658 -0.6027

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