GENERAL INFO

Title: 000250150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO2
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: -900.104692459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1284 2.7132 4.6510 5.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2168 -110.5914 -135.1752 -3.2346 2.4517 4.1671

JOB |

Energies

Energy Value Units
SCF Done: -900.104654585 Eh
Zero-point correction 0.300834 Eh
Thermal correction to Energy 0.320449 Eh
Thermal correction to Enthalpy 0.321393 Eh
Thermal correction to Gibbs Free Energy 0.250576 Eh
Sum of electronic and zero-point Energies -899.803821 Eh
Sum of electronic and thermal Energies -899.784206 Eh
Sum of electronic and thermal Enthalpies -899.783262 Eh
Sum of electronic and thermal Free Energies -899.854079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5059 3.2442 -4.1797 5.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3929 -110.6962 -136.0003 3.3222 1.6426 0.0454

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