GENERAL INFO

Title: 000150448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1106.83659576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0629 -4.8920 -2.6830 7.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0289 -135.7767 -139.8657 27.1417 5.6965 -7.4004

JOB |

Energies

Energy Value Units
SCF Done: -1106.83653500 Eh
Zero-point correction 0.350276 Eh
Thermal correction to Energy 0.371935 Eh
Thermal correction to Enthalpy 0.372879 Eh
Thermal correction to Gibbs Free Energy 0.298446 Eh
Sum of electronic and zero-point Energies -1106.486259 Eh
Sum of electronic and thermal Energies -1106.464600 Eh
Sum of electronic and thermal Enthalpies -1106.463656 Eh
Sum of electronic and thermal Free Energies -1106.538089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8040 -6.4116 -1.0872 7.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2380 -152.3270 -136.1135 27.8264 -3.1295 -3.7882

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