GENERAL INFO

Title: 000108349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86053
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: -1106.90384784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -0.1200 -0.0119 0.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5585 -142.2071 -130.2317 0.2654 2.8845 0.6657

JOB |

Energies

Energy Value Units
SCF Done: -1106.90386243 Eh
Zero-point correction 0.349469 Eh
Thermal correction to Energy 0.372409 Eh
Thermal correction to Enthalpy 0.373353 Eh
Thermal correction to Gibbs Free Energy 0.292922 Eh
Sum of electronic and zero-point Energies -1106.554394 Eh
Sum of electronic and thermal Energies -1106.531453 Eh
Sum of electronic and thermal Enthalpies -1106.530509 Eh
Sum of electronic and thermal Free Energies -1106.610940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 0.1189 0.0195 0.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6132 -142.2557 -130.1390 -0.0724 -2.8517 -0.0978

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