GENERAL INFO

Title: 000141257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1
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: -905.862487972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7480 0.0510 0.1077 1.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1728 -125.1554 -136.8717 -8.4940 -1.7565 -0.6993

JOB |

Energies

Energy Value Units
SCF Done: -905.862480404 Eh
Zero-point correction 0.396552 Eh
Thermal correction to Energy 0.418612 Eh
Thermal correction to Enthalpy 0.419557 Eh
Thermal correction to Gibbs Free Energy 0.341683 Eh
Sum of electronic and zero-point Energies -905.465928 Eh
Sum of electronic and thermal Energies -905.443868 Eh
Sum of electronic and thermal Enthalpies -905.442924 Eh
Sum of electronic and thermal Free Energies -905.520797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7491 -0.0423 0.0987 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8626 -125.9211 -136.3363 -8.2548 0.5052 2.5063

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