GENERAL INFO

Title: 000203346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1060.47323974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 0.4067 0.7840 1.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1523 -151.3700 -151.1892 -0.3702 9.7729 2.7728

JOB |

Energies

Energy Value Units
SCF Done: -1060.47318425 Eh
Zero-point correction 0.472588 Eh
Thermal correction to Energy 0.495051 Eh
Thermal correction to Enthalpy 0.495996 Eh
Thermal correction to Gibbs Free Energy 0.418495 Eh
Sum of electronic and zero-point Energies -1060.000596 Eh
Sum of electronic and thermal Energies -1059.978133 Eh
Sum of electronic and thermal Enthalpies -1059.977189 Eh
Sum of electronic and thermal Free Energies -1060.054689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0417 0.4656 0.7624 1.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5305 -151.0068 -151.7446 0.3801 9.9693 2.6707

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