GENERAL INFO

Title: 000041503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27393
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: -881.454806508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5638 -0.4000 1.7190 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4026 -115.0775 -128.5570 11.8305 7.4131 3.8164

JOB |

Energies

Energy Value Units
SCF Done: -881.454814507 Eh
Zero-point correction 0.338564 Eh
Thermal correction to Energy 0.357841 Eh
Thermal correction to Enthalpy 0.358786 Eh
Thermal correction to Gibbs Free Energy 0.287585 Eh
Sum of electronic and zero-point Energies -881.116250 Eh
Sum of electronic and thermal Energies -881.096973 Eh
Sum of electronic and thermal Enthalpies -881.096029 Eh
Sum of electronic and thermal Free Energies -881.167229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5493 0.4364 1.7149 1.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9455 -115.4706 -128.6659 11.6123 -7.4616 -3.8107

Report data Creative Commons License
This HTML file Creative Commons License