GENERAL INFO

Title: 000057761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1116.21514215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7561 -0.8964 -1.7041 6.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7160 -140.5013 -156.7405 -8.4291 -1.6654 -0.7275

JOB |

Energies

Energy Value Units
SCF Done: -1116.21507488 Eh
Zero-point correction 0.510061 Eh
Thermal correction to Energy 0.540055 Eh
Thermal correction to Enthalpy 0.540999 Eh
Thermal correction to Gibbs Free Energy 0.443413 Eh
Sum of electronic and zero-point Energies -1115.705014 Eh
Sum of electronic and thermal Energies -1115.675020 Eh
Sum of electronic and thermal Enthalpies -1115.674076 Eh
Sum of electronic and thermal Free Energies -1115.771661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7057 -1.2073 1.6798 6.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1082 -141.1241 -157.2028 7.1882 -1.8991 1.6469

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