GENERAL INFO

Title: 000083644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55492
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: -1146.15001687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6224 -2.4805 1.4493 3.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4396 -162.0539 -153.9586 -13.9561 0.6830 8.7185

JOB |

Energies

Energy Value Units
SCF Done: -1146.14999895 Eh
Zero-point correction 0.376216 Eh
Thermal correction to Energy 0.400815 Eh
Thermal correction to Enthalpy 0.401759 Eh
Thermal correction to Gibbs Free Energy 0.317937 Eh
Sum of electronic and zero-point Energies -1145.773783 Eh
Sum of electronic and thermal Energies -1145.749184 Eh
Sum of electronic and thermal Enthalpies -1145.748240 Eh
Sum of electronic and thermal Free Energies -1145.832062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4600 -2.7281 1.2831 3.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1086 -164.7363 -153.4920 -11.7636 0.9657 8.0409

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