GENERAL INFO

Title: 000045298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28298
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: -1019.05983062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4881 0.0024 4.2664 4.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5252 -138.2656 -146.1706 -4.8016 -0.3291 -1.9385

JOB |

Energies

Energy Value Units
SCF Done: -1019.05979055 Eh
Zero-point correction 0.407666 Eh
Thermal correction to Energy 0.431082 Eh
Thermal correction to Enthalpy 0.432026 Eh
Thermal correction to Gibbs Free Energy 0.353592 Eh
Sum of electronic and zero-point Energies -1018.652124 Eh
Sum of electronic and thermal Energies -1018.628709 Eh
Sum of electronic and thermal Enthalpies -1018.627764 Eh
Sum of electronic and thermal Free Energies -1018.706199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4719 1.7079 3.9110 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1095 -137.7614 -146.5515 -4.1213 3.0119 -1.7681

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