GENERAL INFO

Title: 000046777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.382345843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7077 -1.8436 0.7781 12.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
1.7045 -94.0694 -101.8738 -12.2231 9.3566 -11.1892

JOB |

Energies

Energy Value Units
SCF Done: -824.382404496 Eh
Zero-point correction 0.304836 Eh
Thermal correction to Energy 0.322383 Eh
Thermal correction to Enthalpy 0.323327 Eh
Thermal correction to Gibbs Free Energy 0.258381 Eh
Sum of electronic and zero-point Energies -824.077569 Eh
Sum of electronic and thermal Energies -824.060021 Eh
Sum of electronic and thermal Enthalpies -824.059077 Eh
Sum of electronic and thermal Free Energies -824.124023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9045 -1.1626 -0.0020 11.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.9505 -87.0587 -109.8976 -11.8731 0.0147 0.0111

Report data Creative Commons License
This HTML file Creative Commons License