GENERAL INFO

Title: 000230209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -823.967814424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1136 0.3778 1.6623 2.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5657 -105.4937 -112.1317 6.4377 4.5137 3.1705

JOB |

Energies

Energy Value Units
SCF Done: -823.967784893 Eh
Zero-point correction 0.288534 Eh
Thermal correction to Energy 0.306609 Eh
Thermal correction to Enthalpy 0.307553 Eh
Thermal correction to Gibbs Free Energy 0.241830 Eh
Sum of electronic and zero-point Energies -823.679250 Eh
Sum of electronic and thermal Energies -823.661176 Eh
Sum of electronic and thermal Enthalpies -823.660231 Eh
Sum of electronic and thermal Free Energies -823.725955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2026 0.7547 1.4593 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5580 -104.1768 -112.7887 7.0990 2.9756 1.7165

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