GENERAL INFO

Title: 000152358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98797
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: -1056.13441678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1318 2.9689 3.0286 4.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4122 -136.3005 -141.1536 -14.1906 -3.4747 -4.0481

JOB |

Energies

Energy Value Units
SCF Done: -1056.13435020 Eh
Zero-point correction 0.404761 Eh
Thermal correction to Energy 0.429021 Eh
Thermal correction to Enthalpy 0.429965 Eh
Thermal correction to Gibbs Free Energy 0.350696 Eh
Sum of electronic and zero-point Energies -1055.729589 Eh
Sum of electronic and thermal Energies -1055.705329 Eh
Sum of electronic and thermal Enthalpies -1055.704385 Eh
Sum of electronic and thermal Free Energies -1055.783654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1570 2.1063 3.1900 4.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2795 -141.5573 -143.0473 -8.3491 -1.5184 -5.4414

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