GENERAL INFO

Title: 000296771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO
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: -905.835605896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0093 0.0270 2.3500 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5223 -127.9487 -127.2841 -1.0581 -0.9772 2.0610

JOB |

Energies

Energy Value Units
SCF Done: -905.835587288 Eh
Zero-point correction 0.397986 Eh
Thermal correction to Energy 0.418836 Eh
Thermal correction to Enthalpy 0.419780 Eh
Thermal correction to Gibbs Free Energy 0.347693 Eh
Sum of electronic and zero-point Energies -905.437602 Eh
Sum of electronic and thermal Energies -905.416752 Eh
Sum of electronic and thermal Enthalpies -905.415807 Eh
Sum of electronic and thermal Free Energies -905.487894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9505 -0.1197 -2.4202 3.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4791 -127.9102 -127.5919 1.1197 1.4104 1.9766

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