GENERAL INFO

Title: 000021840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.897363350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8181 1.8100 -0.0209 2.5655

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0164 -96.8440 -106.7910 1.5152 -0.1687 -3.0551

JOB |

Energies

Energy Value Units
SCF Done: -786.897358562 Eh
Zero-point correction 0.294336 Eh
Thermal correction to Energy 0.310917 Eh
Thermal correction to Enthalpy 0.311861 Eh
Thermal correction to Gibbs Free Energy 0.249814 Eh
Sum of electronic and zero-point Energies -786.603023 Eh
Sum of electronic and thermal Energies -786.586442 Eh
Sum of electronic and thermal Enthalpies -786.585498 Eh
Sum of electronic and thermal Free Energies -786.647545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1625 -1.3791 -0.0456 2.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3436 -98.1912 -106.7837 3.5883 0.8759 3.0311

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