GENERAL INFO

Title: 000055717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36971
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: -1111.38734176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0944 0.4531 3.6847 3.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2201 -149.9833 -152.6060 -9.5623 -31.4052 -0.1161

JOB |

Energies

Energy Value Units
SCF Done: -1111.38725104 Eh
Zero-point correction 0.422127 Eh
Thermal correction to Energy 0.447169 Eh
Thermal correction to Enthalpy 0.448113 Eh
Thermal correction to Gibbs Free Energy 0.359047 Eh
Sum of electronic and zero-point Energies -1110.965124 Eh
Sum of electronic and thermal Energies -1110.940082 Eh
Sum of electronic and thermal Enthalpies -1110.939138 Eh
Sum of electronic and thermal Free Energies -1111.028204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 -2.2488 -2.9555 3.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2167 -151.0741 -152.4449 -14.8931 -28.4962 -1.5154

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