GENERAL INFO

Title: 000151703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -843.294185532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1425 2.2370 -1.6947 2.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0068 -116.1374 -118.6300 7.2033 8.4213 -6.8978

JOB |

Energies

Energy Value Units
SCF Done: -843.294178507 Eh
Zero-point correction 0.331609 Eh
Thermal correction to Energy 0.349741 Eh
Thermal correction to Enthalpy 0.350685 Eh
Thermal correction to Gibbs Free Energy 0.284302 Eh
Sum of electronic and zero-point Energies -842.962569 Eh
Sum of electronic and thermal Energies -842.944438 Eh
Sum of electronic and thermal Enthalpies -842.943494 Eh
Sum of electronic and thermal Free Energies -843.009876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0207 2.2920 1.6254 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4527 -115.9315 -120.0568 -6.8593 7.9028 6.6861

Report data Creative Commons License
This HTML file Creative Commons License