GENERAL INFO

Title: 000125006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1105.71948017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1542 -4.7251 -0.4343 7.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1454 -141.4606 -153.9970 -9.9430 -0.2292 5.2593

JOB |

Energies

Energy Value Units
SCF Done: -1105.71944528 Eh
Zero-point correction 0.325391 Eh
Thermal correction to Energy 0.348155 Eh
Thermal correction to Enthalpy 0.349099 Eh
Thermal correction to Gibbs Free Energy 0.271402 Eh
Sum of electronic and zero-point Energies -1105.394055 Eh
Sum of electronic and thermal Energies -1105.371290 Eh
Sum of electronic and thermal Enthalpies -1105.370346 Eh
Sum of electronic and thermal Free Energies -1105.448043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1253 -4.7679 0.3817 7.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6624 -140.4337 -155.3889 -10.3048 1.1534 3.0874

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