GENERAL INFO

Title: 000109494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1029.77531411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7602 1.1482 -0.4629 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1174 -91.8112 -131.5203 5.6039 3.1521 -3.7271

JOB |

Energies

Energy Value Units
SCF Done: -1029.77533179 Eh
Zero-point correction 0.315517 Eh
Thermal correction to Energy 0.335497 Eh
Thermal correction to Enthalpy 0.336441 Eh
Thermal correction to Gibbs Free Energy 0.263193 Eh
Sum of electronic and zero-point Energies -1029.459815 Eh
Sum of electronic and thermal Energies -1029.439835 Eh
Sum of electronic and thermal Enthalpies -1029.438891 Eh
Sum of electronic and thermal Free Energies -1029.512139 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8599 0.8784 -0.8561 2.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6132 -92.7085 -131.0561 2.8250 4.7518 -4.8604

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