GENERAL INFO

Title: 000198850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1144.92177576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1443 2.9082 2.4959 4.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8407 -142.2884 -133.5828 19.7865 11.4290 -1.4321

JOB |

Energies

Energy Value Units
SCF Done: -1144.92162634 Eh
Zero-point correction 0.357387 Eh
Thermal correction to Energy 0.379242 Eh
Thermal correction to Enthalpy 0.380186 Eh
Thermal correction to Gibbs Free Energy 0.304029 Eh
Sum of electronic and zero-point Energies -1144.564240 Eh
Sum of electronic and thermal Energies -1144.542384 Eh
Sum of electronic and thermal Enthalpies -1144.541440 Eh
Sum of electronic and thermal Free Energies -1144.617597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1728 -3.2478 2.0042 4.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2427 -142.5870 -132.9314 21.4062 -8.1174 -0.3771

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