GENERAL INFO

Title: 000232785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135885
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: -905.877432427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8090 -0.5404 0.4243 1.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4349 -123.9336 -133.3107 10.7268 2.1186 6.6523

JOB |

Energies

Energy Value Units
SCF Done: -905.877411431 Eh
Zero-point correction 0.394909 Eh
Thermal correction to Energy 0.417416 Eh
Thermal correction to Enthalpy 0.418360 Eh
Thermal correction to Gibbs Free Energy 0.342273 Eh
Sum of electronic and zero-point Energies -905.482503 Eh
Sum of electronic and thermal Energies -905.459996 Eh
Sum of electronic and thermal Enthalpies -905.459051 Eh
Sum of electronic and thermal Free Energies -905.535138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8020 0.4087 -0.5626 1.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2702 -121.2463 -136.0883 -10.7898 0.6878 3.2230

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