GENERAL INFO

Title: 000198153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1187.72951679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 0.8827 0.0106 0.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4171 -139.0951 -143.3832 1.2904 9.6784 -0.2103

JOB |

Energies

Energy Value Units
SCF Done: -1187.72943650 Eh
Zero-point correction 0.450777 Eh
Thermal correction to Energy 0.477683 Eh
Thermal correction to Enthalpy 0.478627 Eh
Thermal correction to Gibbs Free Energy 0.388409 Eh
Sum of electronic and zero-point Energies -1187.278659 Eh
Sum of electronic and thermal Energies -1187.251753 Eh
Sum of electronic and thermal Enthalpies -1187.250809 Eh
Sum of electronic and thermal Free Energies -1187.341027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.8831 -0.0034 0.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2354 -139.3508 -153.5954 0.3277 -21.6779 0.1707

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