GENERAL INFO

Title: 000052588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -940.578969144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0170 -0.5302 1.4087 1.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4211 -125.7869 -132.0813 5.6864 -5.1456 -1.2651

JOB |

Energies

Energy Value Units
SCF Done: -940.578945827 Eh
Zero-point correction 0.354274 Eh
Thermal correction to Energy 0.374288 Eh
Thermal correction to Enthalpy 0.375232 Eh
Thermal correction to Gibbs Free Energy 0.303850 Eh
Sum of electronic and zero-point Energies -940.224672 Eh
Sum of electronic and thermal Energies -940.204658 Eh
Sum of electronic and thermal Enthalpies -940.203714 Eh
Sum of electronic and thermal Free Energies -940.275096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0375 0.7897 -1.2654 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8855 -126.0846 -132.0749 -6.1624 4.0740 0.2732

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