GENERAL INFO

Title: 000084972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1146.09960803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6695 -5.4014 -2.1288 7.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5079 -140.5530 -151.0687 31.3554 -1.7493 1.0670

JOB |

Energies

Energy Value Units
SCF Done: -1146.09962543 Eh
Zero-point correction 0.377365 Eh
Thermal correction to Energy 0.400772 Eh
Thermal correction to Enthalpy 0.401716 Eh
Thermal correction to Gibbs Free Energy 0.323320 Eh
Sum of electronic and zero-point Energies -1145.722260 Eh
Sum of electronic and thermal Energies -1145.698853 Eh
Sum of electronic and thermal Enthalpies -1145.697909 Eh
Sum of electronic and thermal Free Energies -1145.776306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5896 5.5752 1.8345 7.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7095 -140.1435 -151.1754 -30.9392 3.4557 0.6191

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