GENERAL INFO

Title: 000048970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.14815668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4669 3.4348 0.0792 3.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9524 -141.4065 -141.0699 0.0524 -5.9207 -1.5975

JOB |

Energies

Energy Value Units
SCF Done: -1056.14812531 Eh
Zero-point correction 0.406580 Eh
Thermal correction to Energy 0.430979 Eh
Thermal correction to Enthalpy 0.431923 Eh
Thermal correction to Gibbs Free Energy 0.345987 Eh
Sum of electronic and zero-point Energies -1055.741545 Eh
Sum of electronic and thermal Energies -1055.717147 Eh
Sum of electronic and thermal Enthalpies -1055.716202 Eh
Sum of electronic and thermal Free Energies -1055.802139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5351 -3.3325 -0.7951 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8373 -142.4120 -140.2471 -0.9708 6.1181 1.0435

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