GENERAL INFO

Title: 000276292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O2
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: -993.458004325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5114 -2.2706 -0.1254 5.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2581 -141.3079 -134.2943 13.1159 0.4784 -4.2519

JOB |

Energies

Energy Value Units
SCF Done: -993.458001328 Eh
Zero-point correction 0.323091 Eh
Thermal correction to Energy 0.343455 Eh
Thermal correction to Enthalpy 0.344399 Eh
Thermal correction to Gibbs Free Energy 0.272481 Eh
Sum of electronic and zero-point Energies -993.134910 Eh
Sum of electronic and thermal Energies -993.114546 Eh
Sum of electronic and thermal Enthalpies -993.113602 Eh
Sum of electronic and thermal Free Energies -993.185520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4798 -2.1014 -1.0192 5.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8247 -137.5330 -138.4673 11.3174 4.5246 -5.8363

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