GENERAL INFO

Title: 000002753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1111.48695380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3883 -4.7969 -1.2045 8.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9634 -133.4445 -150.7406 -13.4155 -3.3104 4.2807

JOB |

Energies

Energy Value Units
SCF Done: -1111.48699639 Eh
Zero-point correction 0.427139 Eh
Thermal correction to Energy 0.451101 Eh
Thermal correction to Enthalpy 0.452045 Eh
Thermal correction to Gibbs Free Energy 0.370830 Eh
Sum of electronic and zero-point Energies -1111.059857 Eh
Sum of electronic and thermal Energies -1111.035895 Eh
Sum of electronic and thermal Enthalpies -1111.034951 Eh
Sum of electronic and thermal Free Energies -1111.116166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3872 4.9473 0.0636 8.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4458 -132.6234 -151.7724 12.4391 1.5382 0.2201

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