GENERAL INFO

Title: 000071693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -980.977074408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4888 -2.8072 0.0028 2.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7327 -135.4787 -135.0877 -10.4755 -2.1969 2.8199

JOB |

Energies

Energy Value Units
SCF Done: -980.977091226 Eh
Zero-point correction 0.405466 Eh
Thermal correction to Energy 0.427078 Eh
Thermal correction to Enthalpy 0.428022 Eh
Thermal correction to Gibbs Free Energy 0.348929 Eh
Sum of electronic and zero-point Energies -980.571625 Eh
Sum of electronic and thermal Energies -980.550013 Eh
Sum of electronic and thermal Enthalpies -980.549069 Eh
Sum of electronic and thermal Free Energies -980.628162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5364 -2.7985 0.0059 2.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8055 -135.0691 -135.1309 -9.7009 -2.1827 2.8015

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