GENERAL INFO

Title: 000202982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1151.91654469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7043 1.2969 1.2003 2.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6130 -165.1347 -154.0135 9.5849 -2.2486 3.1915

JOB |

Energies

Energy Value Units
SCF Done: -1151.91647601 Eh
Zero-point correction 0.474703 Eh
Thermal correction to Energy 0.501319 Eh
Thermal correction to Enthalpy 0.502263 Eh
Thermal correction to Gibbs Free Energy 0.415798 Eh
Sum of electronic and zero-point Energies -1151.441773 Eh
Sum of electronic and thermal Energies -1151.415157 Eh
Sum of electronic and thermal Enthalpies -1151.414213 Eh
Sum of electronic and thermal Free Energies -1151.500678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5072 1.5115 -1.2128 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2421 -160.2728 -153.4555 -13.5067 -1.9659 -1.1238

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