GENERAL INFO

Title: 000223635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO3
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: -1096.57946951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2395 0.3998 2.8665 4.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2260 -148.5898 -148.5741 5.8869 16.3700 -11.4445

JOB |

Energies

Energy Value Units
SCF Done: -1096.57943544 Eh
Zero-point correction 0.455654 Eh
Thermal correction to Energy 0.482330 Eh
Thermal correction to Enthalpy 0.483274 Eh
Thermal correction to Gibbs Free Energy 0.396771 Eh
Sum of electronic and zero-point Energies -1096.123782 Eh
Sum of electronic and thermal Energies -1096.097106 Eh
Sum of electronic and thermal Enthalpies -1096.096162 Eh
Sum of electronic and thermal Free Energies -1096.182664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9321 0.1746 3.2004 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4095 -146.3083 -154.2946 2.9633 15.1963 -12.1156

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