GENERAL INFO

Title: 000200109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 2
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: -939.321601093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5900 2.0102 -0.1074 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6250 -135.1702 -125.1770 -5.1884 15.3264 1.1468

JOB |

Energies

Energy Value Units
SCF Done: -939.321575916 Eh
Zero-point correction 0.327640 Eh
Thermal correction to Energy 0.349110 Eh
Thermal correction to Enthalpy 0.350054 Eh
Thermal correction to Gibbs Free Energy 0.276139 Eh
Sum of electronic and zero-point Energies -938.993936 Eh
Sum of electronic and thermal Energies -938.972466 Eh
Sum of electronic and thermal Enthalpies -938.971521 Eh
Sum of electronic and thermal Free Energies -939.045437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.9980 -0.3577 2.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5366 -135.5352 -126.5111 -2.3447 14.7563 2.7562

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