GENERAL INFO

Title: 000020476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -979.828572316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0692 -0.3399 1.4152 1.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5422 -124.8817 -142.8987 -1.4153 -2.1650 0.1267

JOB |

Energies

Energy Value Units
SCF Done: -979.828542971 Eh
Zero-point correction 0.380595 Eh
Thermal correction to Energy 0.402729 Eh
Thermal correction to Enthalpy 0.403673 Eh
Thermal correction to Gibbs Free Energy 0.325685 Eh
Sum of electronic and zero-point Energies -979.447948 Eh
Sum of electronic and thermal Energies -979.425814 Eh
Sum of electronic and thermal Enthalpies -979.424870 Eh
Sum of electronic and thermal Free Energies -979.502858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0450 -0.1142 1.4523 1.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1748 -125.8354 -141.4330 -3.0921 2.7466 4.7108

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