GENERAL INFO

Title: 000131889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74969
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: -1146.15492028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8208 1.7736 0.2165 1.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8797 -126.2874 -146.2540 0.3728 -3.0788 -5.3079

JOB |

Energies

Energy Value Units
SCF Done: -1146.15486106 Eh
Zero-point correction 0.376981 Eh
Thermal correction to Energy 0.401848 Eh
Thermal correction to Enthalpy 0.402792 Eh
Thermal correction to Gibbs Free Energy 0.320406 Eh
Sum of electronic and zero-point Energies -1145.777881 Eh
Sum of electronic and thermal Energies -1145.753013 Eh
Sum of electronic and thermal Enthalpies -1145.752069 Eh
Sum of electronic and thermal Free Energies -1145.834455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7867 1.7626 -0.3734 1.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7751 -124.8757 -147.1023 -0.6288 -2.7791 3.6681

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