GENERAL INFO

Title: 000127765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66462
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: -1146.15145244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1902 0.6618 -0.2866 5.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8336 -117.4463 -154.0260 3.6306 -4.6139 5.9487

JOB |

Energies

Energy Value Units
SCF Done: -1146.15145630 Eh
Zero-point correction 0.376471 Eh
Thermal correction to Energy 0.401248 Eh
Thermal correction to Enthalpy 0.402192 Eh
Thermal correction to Gibbs Free Energy 0.320525 Eh
Sum of electronic and zero-point Energies -1145.774985 Eh
Sum of electronic and thermal Energies -1145.750208 Eh
Sum of electronic and thermal Enthalpies -1145.749264 Eh
Sum of electronic and thermal Free Energies -1145.830932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1560 0.5414 0.7639 5.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8096 -116.6885 -155.6781 -3.9546 -3.3013 -0.5559

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