GENERAL INFO

Title: 000288941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183760
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: -943.913776708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2237 2.8665 -2.5227 3.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6973 -129.6821 -141.1701 2.3432 -10.0555 4.6016

JOB |

Energies

Energy Value Units
SCF Done: -943.913668496 Eh
Zero-point correction 0.407172 Eh
Thermal correction to Energy 0.428075 Eh
Thermal correction to Enthalpy 0.429019 Eh
Thermal correction to Gibbs Free Energy 0.356188 Eh
Sum of electronic and zero-point Energies -943.506497 Eh
Sum of electronic and thermal Energies -943.485594 Eh
Sum of electronic and thermal Enthalpies -943.484649 Eh
Sum of electronic and thermal Free Energies -943.557481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4741 -2.7847 -2.5795 3.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5786 -128.4990 -141.7561 2.8814 10.8091 -1.7113

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