GENERAL INFO

Title: 000288911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO
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: -943.887016724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6115 -1.8906 -0.5656 2.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2049 -136.5754 -130.2930 -9.2227 2.2753 -0.9827

JOB |

Energies

Energy Value Units
SCF Done: -943.886940234 Eh
Zero-point correction 0.406688 Eh
Thermal correction to Energy 0.427513 Eh
Thermal correction to Enthalpy 0.428457 Eh
Thermal correction to Gibbs Free Energy 0.354283 Eh
Sum of electronic and zero-point Energies -943.480252 Eh
Sum of electronic and thermal Energies -943.459427 Eh
Sum of electronic and thermal Enthalpies -943.458483 Eh
Sum of electronic and thermal Free Energies -943.532657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6439 2.3990 -0.5690 2.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4171 -143.5312 -130.6042 -3.9158 -2.0972 -0.0364

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