GENERAL INFO

Title: 000039579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1145.90253249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7554 0.8639 -2.2008 2.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8170 -148.1166 -153.0770 0.6613 3.7986 7.0369

JOB |

Energies

Energy Value Units
SCF Done: -1145.90251540 Eh
Zero-point correction 0.363551 Eh
Thermal correction to Energy 0.386147 Eh
Thermal correction to Enthalpy 0.387091 Eh
Thermal correction to Gibbs Free Energy 0.310834 Eh
Sum of electronic and zero-point Energies -1145.538964 Eh
Sum of electronic and thermal Energies -1145.516369 Eh
Sum of electronic and thermal Enthalpies -1145.515425 Eh
Sum of electronic and thermal Free Energies -1145.591682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6787 1.0510 2.1790 2.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4723 -149.1884 -151.7839 -1.0988 2.6391 -7.3630

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