GENERAL INFO

Title: 000282896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO2
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: -1021.45935063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8230 0.1035 3.7635 5.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4309 -141.0639 -143.8145 -29.5528 1.6454 1.3518

JOB |

Energies

Energy Value Units
SCF Done: -1021.45936653 Eh
Zero-point correction 0.456482 Eh
Thermal correction to Energy 0.479291 Eh
Thermal correction to Enthalpy 0.480236 Eh
Thermal correction to Gibbs Free Energy 0.405639 Eh
Sum of electronic and zero-point Energies -1021.002885 Eh
Sum of electronic and thermal Energies -1020.980075 Eh
Sum of electronic and thermal Enthalpies -1020.979131 Eh
Sum of electronic and thermal Free Energies -1021.053728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8795 0.1564 -3.7035 5.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8880 -140.5870 -143.8835 29.4155 1.3207 -1.0132

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