GENERAL INFO

Title: 000037963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1113.85035266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9652 -0.3870 -0.6588 1.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5288 -145.9866 -149.4420 -7.8838 5.1037 -4.6568

JOB |

Energies

Energy Value Units
SCF Done: -1113.85052286 Eh
Zero-point correction 0.471827 Eh
Thermal correction to Energy 0.496023 Eh
Thermal correction to Enthalpy 0.496967 Eh
Thermal correction to Gibbs Free Energy 0.415768 Eh
Sum of electronic and zero-point Energies -1113.378696 Eh
Sum of electronic and thermal Energies -1113.354500 Eh
Sum of electronic and thermal Enthalpies -1113.353556 Eh
Sum of electronic and thermal Free Energies -1113.434755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8918 0.4562 0.7165 1.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0836 -147.1171 -149.8150 5.4491 -5.6903 -3.8107

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