GENERAL INFO

Title: 000202912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -904.654638409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2411 1.6134 -0.0592 2.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1174 -125.9509 -128.7683 5.6610 6.9735 -0.6558

JOB |

Energies

Energy Value Units
SCF Done: -904.654797362 Eh
Zero-point correction 0.379500 Eh
Thermal correction to Energy 0.398715 Eh
Thermal correction to Enthalpy 0.399659 Eh
Thermal correction to Gibbs Free Energy 0.331326 Eh
Sum of electronic and zero-point Energies -904.275298 Eh
Sum of electronic and thermal Energies -904.256083 Eh
Sum of electronic and thermal Enthalpies -904.255139 Eh
Sum of electronic and thermal Free Energies -904.323471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3237 -1.4926 0.0801 2.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5904 -126.4394 -130.1305 -3.6869 -6.5918 -0.8223

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