GENERAL INFO

Title: 000121249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -882.632831258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4173 0.1049 -0.4706 0.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3601 -121.1739 -124.2812 -6.6186 -5.9066 14.4641

JOB |

Energies

Energy Value Units
SCF Done: -882.632797619 Eh
Zero-point correction 0.361002 Eh
Thermal correction to Energy 0.380726 Eh
Thermal correction to Enthalpy 0.381670 Eh
Thermal correction to Gibbs Free Energy 0.311781 Eh
Sum of electronic and zero-point Energies -882.271796 Eh
Sum of electronic and thermal Energies -882.252072 Eh
Sum of electronic and thermal Enthalpies -882.251127 Eh
Sum of electronic and thermal Free Energies -882.321017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3621 -0.2250 0.4737 0.6373

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6007 -124.4181 -124.7202 4.2548 10.2175 11.8104

Report data Creative Commons License
This HTML file Creative Commons License