GENERAL INFO

Title: 000065190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1109.48149421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0483 5.3773 -1.4971 5.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0666 -100.9053 -151.5072 1.0986 -0.3205 4.1953

JOB |

Energies

Energy Value Units
SCF Done: -1109.48149666 Eh
Zero-point correction 0.392342 Eh
Thermal correction to Energy 0.416023 Eh
Thermal correction to Enthalpy 0.416967 Eh
Thermal correction to Gibbs Free Energy 0.338480 Eh
Sum of electronic and zero-point Energies -1109.089155 Eh
Sum of electronic and thermal Energies -1109.065474 Eh
Sum of electronic and thermal Enthalpies -1109.064529 Eh
Sum of electronic and thermal Free Energies -1109.143017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -5.4310 1.4451 5.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0504 -100.6512 -151.6892 0.0703 -0.0597 3.6357

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