GENERAL INFO

Title: 000043613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29167
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: -1113.83302927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6478 -0.3104 -0.2195 0.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2846 -150.0564 -148.5675 -14.8240 0.6070 2.7357

JOB |

Energies

Energy Value Units
SCF Done: -1113.83302716 Eh
Zero-point correction 0.473015 Eh
Thermal correction to Energy 0.497259 Eh
Thermal correction to Enthalpy 0.498203 Eh
Thermal correction to Gibbs Free Energy 0.414314 Eh
Sum of electronic and zero-point Energies -1113.360012 Eh
Sum of electronic and thermal Energies -1113.335768 Eh
Sum of electronic and thermal Enthalpies -1113.334824 Eh
Sum of electronic and thermal Free Energies -1113.418713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6459 0.3142 -0.2194 0.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2493 -150.2466 -148.5580 -14.7521 -0.5352 -2.7537

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