GENERAL INFO

Title: 000157225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 3
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: -1110.18150423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 -4.5690 -1.1643 4.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4735 -141.2461 -149.5789 18.0463 -11.9324 -2.5094

JOB |

Energies

Energy Value Units
SCF Done: -1110.18136108 Eh
Zero-point correction 0.402323 Eh
Thermal correction to Energy 0.424238 Eh
Thermal correction to Enthalpy 0.425182 Eh
Thermal correction to Gibbs Free Energy 0.352207 Eh
Sum of electronic and zero-point Energies -1109.779038 Eh
Sum of electronic and thermal Energies -1109.757123 Eh
Sum of electronic and thermal Enthalpies -1109.756179 Eh
Sum of electronic and thermal Free Energies -1109.829154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 -4.4176 1.6500 4.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1005 -141.4749 -150.3739 -19.6524 -9.7014 1.4530

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