GENERAL INFO

Title: 000113748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87445
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: -1224.58863601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3544 -0.6300 0.1632 4.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5178 -171.5781 -151.4584 24.0131 6.6642 -3.7481

JOB |

Energies

Energy Value Units
SCF Done: -1224.58863413 Eh
Zero-point correction 0.434072 Eh
Thermal correction to Energy 0.460176 Eh
Thermal correction to Enthalpy 0.461121 Eh
Thermal correction to Gibbs Free Energy 0.373184 Eh
Sum of electronic and zero-point Energies -1224.154562 Eh
Sum of electronic and thermal Energies -1224.128458 Eh
Sum of electronic and thermal Enthalpies -1224.127513 Eh
Sum of electronic and thermal Free Energies -1224.215451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3479 0.5628 -0.4079 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5256 -172.1455 -151.0560 -25.1966 1.1439 2.6128

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