GENERAL INFO

Title: 000168765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103036
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: -1110.27201731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8791 -0.4329 1.9532 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9565 -138.2838 -146.2364 0.3328 1.6432 -7.3094

JOB |

Energies

Energy Value Units
SCF Done: -1110.27207560 Eh
Zero-point correction 0.406065 Eh
Thermal correction to Energy 0.427519 Eh
Thermal correction to Enthalpy 0.428463 Eh
Thermal correction to Gibbs Free Energy 0.357685 Eh
Sum of electronic and zero-point Energies -1109.866010 Eh
Sum of electronic and thermal Energies -1109.844557 Eh
Sum of electronic and thermal Enthalpies -1109.843612 Eh
Sum of electronic and thermal Free Energies -1109.914390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 0.5080 -1.9237 2.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2710 -138.0135 -146.4375 -0.0025 -2.1263 -6.9428

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