GENERAL INFO

Title: 000202824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -943.904996237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1883 -0.0588 -1.2825 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4802 -134.8740 -130.8059 3.1138 -5.6667 -2.7320

JOB |

Energies

Energy Value Units
SCF Done: -943.904981819 Eh
Zero-point correction 0.407528 Eh
Thermal correction to Energy 0.428389 Eh
Thermal correction to Enthalpy 0.429334 Eh
Thermal correction to Gibbs Free Energy 0.356164 Eh
Sum of electronic and zero-point Energies -943.497453 Eh
Sum of electronic and thermal Energies -943.476592 Eh
Sum of electronic and thermal Enthalpies -943.475648 Eh
Sum of electronic and thermal Free Energies -943.548817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1852 -0.0532 1.2855 1.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0016 -134.9745 -130.8979 -2.9305 -6.0754 2.6859

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