GENERAL INFO

Title: 000215445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127445
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: -980.976479954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6970 -1.1848 -0.2006 2.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2124 -132.5834 -129.6044 -1.2532 -1.6870 1.6769

JOB |

Energies

Energy Value Units
SCF Done: -980.976343047 Eh
Zero-point correction 0.404282 Eh
Thermal correction to Energy 0.425872 Eh
Thermal correction to Enthalpy 0.426816 Eh
Thermal correction to Gibbs Free Energy 0.352289 Eh
Sum of electronic and zero-point Energies -980.572061 Eh
Sum of electronic and thermal Energies -980.550471 Eh
Sum of electronic and thermal Enthalpies -980.549527 Eh
Sum of electronic and thermal Free Energies -980.624054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7175 1.1544 0.0339 2.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3268 -131.8707 -130.2367 2.0600 1.2251 2.1133

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