GENERAL INFO

Title: 000284107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.297167205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6319 6.5419 -0.4525 8.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7020 -114.0062 -131.4722 -11.5048 1.7265 -1.2431

JOB |

Energies

Energy Value Units
SCF Done: -901.297171628 Eh
Zero-point correction 0.323621 Eh
Thermal correction to Energy 0.344074 Eh
Thermal correction to Enthalpy 0.345019 Eh
Thermal correction to Gibbs Free Energy 0.272099 Eh
Sum of electronic and zero-point Energies -900.973550 Eh
Sum of electronic and thermal Energies -900.953097 Eh
Sum of electronic and thermal Enthalpies -900.952153 Eh
Sum of electronic and thermal Free Energies -901.025073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5697 6.6103 0.0486 8.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1592 -115.4995 -131.5696 12.1506 0.1837 0.0598

Report data Creative Commons License
This HTML file Creative Commons License