GENERAL INFO

Title: 000125823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.758219425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2281 0.1290 -0.0128 7.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0623 -88.9802 -132.2495 -16.9063 0.0591 -0.5016

JOB |

Energies

Energy Value Units
SCF Done: -918.758221880 Eh
Zero-point correction 0.335134 Eh
Thermal correction to Energy 0.354077 Eh
Thermal correction to Enthalpy 0.355022 Eh
Thermal correction to Gibbs Free Energy 0.288687 Eh
Sum of electronic and zero-point Energies -918.423088 Eh
Sum of electronic and thermal Energies -918.404145 Eh
Sum of electronic and thermal Enthalpies -918.403200 Eh
Sum of electronic and thermal Free Energies -918.469535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2913 0.2669 -0.0037 7.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0996 -88.7345 -132.2556 17.1099 -0.0076 0.0114

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