GENERAL INFO

Title: 000001627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1068.56494935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7770 1.5296 2.0800 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9307 -161.6074 -136.0868 -7.2568 4.7306 -6.0505

JOB |

Energies

Energy Value Units
SCF Done: -1068.56493914 Eh
Zero-point correction 0.327457 Eh
Thermal correction to Energy 0.349722 Eh
Thermal correction to Enthalpy 0.350667 Eh
Thermal correction to Gibbs Free Energy 0.275664 Eh
Sum of electronic and zero-point Energies -1068.237482 Eh
Sum of electronic and thermal Energies -1068.215217 Eh
Sum of electronic and thermal Enthalpies -1068.214273 Eh
Sum of electronic and thermal Free Energies -1068.289275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6847 1.0350 2.3940 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7733 -157.6524 -140.3702 -8.8253 1.0547 -10.6578

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