GENERAL INFO

Title: 000216596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4
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: -1185.35520285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8668 -3.6361 2.7306 4.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9555 -149.7295 -147.0384 -10.9925 -2.9395 2.5194

JOB |

Energies

Energy Value Units
SCF Done: -1185.35513813 Eh
Zero-point correction 0.404691 Eh
Thermal correction to Energy 0.430455 Eh
Thermal correction to Enthalpy 0.431399 Eh
Thermal correction to Gibbs Free Energy 0.347923 Eh
Sum of electronic and zero-point Energies -1184.950448 Eh
Sum of electronic and thermal Energies -1184.924683 Eh
Sum of electronic and thermal Enthalpies -1184.923739 Eh
Sum of electronic and thermal Free Energies -1185.007215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7463 -3.8699 -2.4767 4.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4732 -152.1066 -147.6254 10.5238 -3.0042 -2.4168

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