GENERAL INFO

Title: 000124450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1107.87741500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0754 4.1343 0.7509 5.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4266 -147.2936 -141.8478 -5.6729 5.4635 0.8587

JOB |

Energies

Energy Value Units
SCF Done: -1107.87742805 Eh
Zero-point correction 0.357269 Eh
Thermal correction to Energy 0.379981 Eh
Thermal correction to Enthalpy 0.380925 Eh
Thermal correction to Gibbs Free Energy 0.303496 Eh
Sum of electronic and zero-point Energies -1107.520159 Eh
Sum of electronic and thermal Energies -1107.497447 Eh
Sum of electronic and thermal Enthalpies -1107.496503 Eh
Sum of electronic and thermal Free Energies -1107.573932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0324 3.2620 0.4630 5.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9627 -144.4678 -138.4430 -4.1548 5.7951 -0.2971

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