GENERAL INFO

Title: 000213409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -980.986885556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2535 0.6682 1.3083 1.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6855 -126.8558 -129.8935 4.7611 -1.7706 4.7053

JOB |

Energies

Energy Value Units
SCF Done: -980.986821763 Eh
Zero-point correction 0.403990 Eh
Thermal correction to Energy 0.424856 Eh
Thermal correction to Enthalpy 0.425800 Eh
Thermal correction to Gibbs Free Energy 0.353088 Eh
Sum of electronic and zero-point Energies -980.582832 Eh
Sum of electronic and thermal Energies -980.561966 Eh
Sum of electronic and thermal Enthalpies -980.561022 Eh
Sum of electronic and thermal Free Energies -980.633733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7436 -1.7779 -0.1266 1.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3992 -126.9662 -135.5508 4.7508 5.6061 0.5400

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