GENERAL INFO

Title: 000156685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 2
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: -981.019459278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3309 4.6009 -0.7046 4.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4637 -133.8633 -136.8696 7.4405 3.6473 8.9633

JOB |

Energies

Energy Value Units
SCF Done: -981.019448930 Eh
Zero-point correction 0.401015 Eh
Thermal correction to Energy 0.424639 Eh
Thermal correction to Enthalpy 0.425583 Eh
Thermal correction to Gibbs Free Energy 0.347083 Eh
Sum of electronic and zero-point Energies -980.618434 Eh
Sum of electronic and thermal Energies -980.594810 Eh
Sum of electronic and thermal Enthalpies -980.593866 Eh
Sum of electronic and thermal Free Energies -980.672366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2156 3.9985 2.3955 4.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8805 -128.0629 -143.5782 -8.9734 0.1725 -6.1745

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