GENERAL INFO

Title: 000157114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 4
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: -1224.64571168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1039 -1.4453 -1.5522 2.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0476 -152.6397 -155.6746 -4.9793 -11.8125 -4.2090

JOB |

Energies

Energy Value Units
SCF Done: -1224.64575848 Eh
Zero-point correction 0.437390 Eh
Thermal correction to Energy 0.462043 Eh
Thermal correction to Enthalpy 0.462987 Eh
Thermal correction to Gibbs Free Energy 0.385140 Eh
Sum of electronic and zero-point Energies -1224.208368 Eh
Sum of electronic and thermal Energies -1224.183716 Eh
Sum of electronic and thermal Enthalpies -1224.182771 Eh
Sum of electronic and thermal Free Energies -1224.260618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1496 1.3150 1.6051 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9550 -152.1055 -155.8943 4.9813 12.3502 -3.7305

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