GENERAL INFO

Title: 000288943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183750
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: -943.897364837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4480 -1.4968 -1.6198 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7468 -135.1978 -137.0856 -0.5904 -1.7271 1.2876

JOB |

Energies

Energy Value Units
SCF Done: -943.897461568 Eh
Zero-point correction 0.402715 Eh
Thermal correction to Energy 0.425027 Eh
Thermal correction to Enthalpy 0.425972 Eh
Thermal correction to Gibbs Free Energy 0.350958 Eh
Sum of electronic and zero-point Energies -943.494746 Eh
Sum of electronic and thermal Energies -943.472434 Eh
Sum of electronic and thermal Enthalpies -943.471490 Eh
Sum of electronic and thermal Free Energies -943.546503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3358 1.5785 -1.7065 3.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6961 -135.4876 -136.9254 -1.2295 1.8654 -1.3375

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