GENERAL INFO

Title: 000040578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 1
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: -881.506530317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0679 0.7188 -1.0487 6.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4657 -112.4172 -124.4483 -12.5078 -2.4728 3.6517

JOB |

Energies

Energy Value Units
SCF Done: -881.506526138 Eh
Zero-point correction 0.338370 Eh
Thermal correction to Energy 0.357077 Eh
Thermal correction to Enthalpy 0.358021 Eh
Thermal correction to Gibbs Free Energy 0.290635 Eh
Sum of electronic and zero-point Energies -881.168156 Eh
Sum of electronic and thermal Energies -881.149449 Eh
Sum of electronic and thermal Enthalpies -881.148505 Eh
Sum of electronic and thermal Free Energies -881.215891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1090 -0.4289 0.9634 6.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5637 -114.2877 -124.0277 14.0611 2.8607 4.1675

Report data Creative Commons License
This HTML file Creative Commons License