GENERAL INFO

Title: 000230806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO2
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: -983.385029478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6861 -0.6509 -1.2245 3.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4932 -129.5930 -145.1545 -10.2717 5.4137 -4.0263

JOB |

Energies

Energy Value Units
SCF Done: -983.384947757 Eh
Zero-point correction 0.446715 Eh
Thermal correction to Energy 0.470815 Eh
Thermal correction to Enthalpy 0.471759 Eh
Thermal correction to Gibbs Free Energy 0.393643 Eh
Sum of electronic and zero-point Energies -982.938232 Eh
Sum of electronic and thermal Energies -982.914133 Eh
Sum of electronic and thermal Enthalpies -982.913189 Eh
Sum of electronic and thermal Free Energies -982.991305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7124 -0.1994 1.3202 3.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0066 -127.9986 -146.0178 11.5865 1.6951 -1.1452

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