GENERAL INFO

Title: 000045488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28229
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: -1224.52767488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6039 -2.1848 -1.7357 8.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9356 -149.7113 -160.2853 11.0295 12.2088 -4.9479

JOB |

Energies

Energy Value Units
SCF Done: -1224.52760765 Eh
Zero-point correction 0.432246 Eh
Thermal correction to Energy 0.458812 Eh
Thermal correction to Enthalpy 0.459756 Eh
Thermal correction to Gibbs Free Energy 0.373563 Eh
Sum of electronic and zero-point Energies -1224.095361 Eh
Sum of electronic and thermal Energies -1224.068796 Eh
Sum of electronic and thermal Enthalpies -1224.067852 Eh
Sum of electronic and thermal Free Energies -1224.154045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5575 2.2017 -1.9088 8.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1679 -149.6608 -161.0707 11.2559 -13.6265 5.0628

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