GENERAL INFO

Title: 000058819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 3
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: -1057.28320708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6918 -0.3174 2.1012 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2105 -127.4853 -144.3599 -2.4170 6.2633 4.0679

JOB |

Energies

Energy Value Units
SCF Done: -1057.28307241 Eh
Zero-point correction 0.426262 Eh
Thermal correction to Energy 0.450108 Eh
Thermal correction to Enthalpy 0.451052 Eh
Thermal correction to Gibbs Free Energy 0.371423 Eh
Sum of electronic and zero-point Energies -1056.856811 Eh
Sum of electronic and thermal Energies -1056.832965 Eh
Sum of electronic and thermal Enthalpies -1056.832020 Eh
Sum of electronic and thermal Free Energies -1056.911650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3041 1.4481 -2.2675 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6919 -129.9218 -145.9182 5.7154 -5.6828 4.0364

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