GENERAL INFO

Title: 000213390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO2
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: -1020.24236871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0171 -0.3010 -0.0546 4.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2549 -141.4641 -135.9002 -1.4483 1.2976 0.5481

JOB |

Energies

Energy Value Units
SCF Done: -1020.24232910 Eh
Zero-point correction 0.431918 Eh
Thermal correction to Energy 0.454984 Eh
Thermal correction to Enthalpy 0.455928 Eh
Thermal correction to Gibbs Free Energy 0.377304 Eh
Sum of electronic and zero-point Energies -1019.810411 Eh
Sum of electronic and thermal Energies -1019.787345 Eh
Sum of electronic and thermal Enthalpies -1019.786401 Eh
Sum of electronic and thermal Free Energies -1019.865025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7337 -1.4783 -0.3199 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9265 -136.7034 -141.5712 0.8952 -0.3822 -1.0494

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