GENERAL INFO

Title: 000131753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75040
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: -1107.82582041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2516 -2.2233 3.1045 3.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3684 -145.1472 -132.4906 8.7899 10.7743 -0.4736

JOB |

Energies

Energy Value Units
SCF Done: -1107.82572263 Eh
Zero-point correction 0.354847 Eh
Thermal correction to Energy 0.378233 Eh
Thermal correction to Enthalpy 0.379178 Eh
Thermal correction to Gibbs Free Energy 0.299811 Eh
Sum of electronic and zero-point Energies -1107.470876 Eh
Sum of electronic and thermal Energies -1107.447489 Eh
Sum of electronic and thermal Enthalpies -1107.446545 Eh
Sum of electronic and thermal Free Energies -1107.525911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2478 1.6655 3.4372 3.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0237 -148.9271 -131.9001 8.2526 -8.6806 -0.0322

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