GENERAL INFO

Title: 000215145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO
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: -945.141610466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8325 1.2373 -3.2809 3.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8834 -130.8799 -134.8346 -1.5448 -0.8506 -0.0360

JOB |

Energies

Energy Value Units
SCF Done: -945.141603011 Eh
Zero-point correction 0.427428 Eh
Thermal correction to Energy 0.450909 Eh
Thermal correction to Enthalpy 0.451853 Eh
Thermal correction to Gibbs Free Energy 0.370549 Eh
Sum of electronic and zero-point Energies -944.714175 Eh
Sum of electronic and thermal Energies -944.690694 Eh
Sum of electronic and thermal Enthalpies -944.689750 Eh
Sum of electronic and thermal Free Energies -944.771054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9137 1.1356 3.2713 3.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1637 -130.9574 -134.9952 1.6169 -0.6803 -0.3478

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