GENERAL INFO

Title: 000105032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1144.75470108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 -2.0435 0.1083 3.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1154 -123.6312 -142.3754 16.9557 -4.6080 0.9773

JOB |

Energies

Energy Value Units
SCF Done: -1144.75465450 Eh
Zero-point correction 0.341607 Eh
Thermal correction to Energy 0.364661 Eh
Thermal correction to Enthalpy 0.365605 Eh
Thermal correction to Gibbs Free Energy 0.288172 Eh
Sum of electronic and zero-point Energies -1144.413047 Eh
Sum of electronic and thermal Energies -1144.389994 Eh
Sum of electronic and thermal Enthalpies -1144.389050 Eh
Sum of electronic and thermal Free Energies -1144.466483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5464 1.6504 -0.1643 3.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8208 -118.4560 -142.6285 -15.0054 4.4333 0.9138

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