GENERAL INFO

Title: 000270801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172481
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: -1096.60495623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9113 -0.5854 1.1500 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7908 -149.1166 -148.4975 -10.8568 5.3390 -1.0170

JOB |

Energies

Energy Value Units
SCF Done: -1096.60497298 Eh
Zero-point correction 0.460011 Eh
Thermal correction to Energy 0.483585 Eh
Thermal correction to Enthalpy 0.484529 Eh
Thermal correction to Gibbs Free Energy 0.408515 Eh
Sum of electronic and zero-point Energies -1096.144962 Eh
Sum of electronic and thermal Energies -1096.121388 Eh
Sum of electronic and thermal Enthalpies -1096.120444 Eh
Sum of electronic and thermal Free Energies -1096.196458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9250 0.6317 1.1016 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1310 -148.5957 -148.7430 -11.1455 -5.0306 0.9123

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