GENERAL INFO

Title: 000020485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1073.15644187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7186 1.6429 -0.1057 1.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6206 -139.6706 -147.5587 -2.6497 -2.7072 4.3443

JOB |

Energies

Energy Value Units
SCF Done: -1073.15640381 Eh
Zero-point correction 0.405420 Eh
Thermal correction to Energy 0.427360 Eh
Thermal correction to Enthalpy 0.428304 Eh
Thermal correction to Gibbs Free Energy 0.355799 Eh
Sum of electronic and zero-point Energies -1072.750984 Eh
Sum of electronic and thermal Energies -1072.729044 Eh
Sum of electronic and thermal Enthalpies -1072.728099 Eh
Sum of electronic and thermal Free Energies -1072.800605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1270 1.3878 0.1800 1.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9747 -140.8719 -147.9957 1.7187 -3.0843 -3.3062

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