GENERAL INFO

Title: 000135404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1018.99800181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2751 0.0694 0.1551 3.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7694 -135.5790 -144.9437 16.6166 3.4317 0.6369

JOB |

Energies

Energy Value Units
SCF Done: -1018.99798800 Eh
Zero-point correction 0.404607 Eh
Thermal correction to Energy 0.429656 Eh
Thermal correction to Enthalpy 0.430600 Eh
Thermal correction to Gibbs Free Energy 0.347177 Eh
Sum of electronic and zero-point Energies -1018.593381 Eh
Sum of electronic and thermal Energies -1018.568332 Eh
Sum of electronic and thermal Enthalpies -1018.567388 Eh
Sum of electronic and thermal Free Energies -1018.650811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2734 0.1259 -0.1595 3.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4617 -136.1825 -144.9488 -16.4544 3.5578 -0.5960

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