GENERAL INFO

Title: 000158127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -902.469394272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8388 0.7755 2.2309 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7196 -113.3732 -137.4482 -6.6544 -21.3710 -6.8582

JOB |

Energies

Energy Value Units
SCF Done: -902.469391149 Eh
Zero-point correction 0.341886 Eh
Thermal correction to Energy 0.364236 Eh
Thermal correction to Enthalpy 0.365180 Eh
Thermal correction to Gibbs Free Energy 0.286751 Eh
Sum of electronic and zero-point Energies -902.127505 Eh
Sum of electronic and thermal Energies -902.105155 Eh
Sum of electronic and thermal Enthalpies -902.104211 Eh
Sum of electronic and thermal Free Energies -902.182641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0414 -0.7479 1.8499 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8725 -119.3262 -126.0549 -10.9584 19.2003 10.2142

Report data Creative Commons License
This HTML file Creative Commons License