GENERAL INFO

Title: 000291130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182125
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: -901.313777437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3175 -4.3217 -0.9613 4.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8219 -119.5362 -127.9072 -3.4301 -5.6700 -5.5115

JOB |

Energies

Energy Value Units
SCF Done: -901.313772079 Eh
Zero-point correction 0.325173 Eh
Thermal correction to Energy 0.345041 Eh
Thermal correction to Enthalpy 0.345985 Eh
Thermal correction to Gibbs Free Energy 0.272171 Eh
Sum of electronic and zero-point Energies -900.988599 Eh
Sum of electronic and thermal Energies -900.968732 Eh
Sum of electronic and thermal Enthalpies -900.967787 Eh
Sum of electronic and thermal Free Energies -901.041601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0879 1.5411 -0.7792 4.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9013 -117.9270 -126.3001 4.7657 -2.2967 8.3559

Report data Creative Commons License
This HTML file Creative Commons License