GENERAL INFO

Title: 000182559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -828.550835799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5864 1.1273 -0.4589 1.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9714 -120.2050 -118.3274 -11.6755 3.6394 -2.3345

JOB |

Energies

Energy Value Units
SCF Done: -828.550813840 Eh
Zero-point correction 0.367918 Eh
Thermal correction to Energy 0.385615 Eh
Thermal correction to Enthalpy 0.386559 Eh
Thermal correction to Gibbs Free Energy 0.324851 Eh
Sum of electronic and zero-point Energies -828.182896 Eh
Sum of electronic and thermal Energies -828.165199 Eh
Sum of electronic and thermal Enthalpies -828.164254 Eh
Sum of electronic and thermal Free Energies -828.225963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 1.1521 -0.4726 1.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7078 -121.7028 -118.2309 -11.3300 3.9664 -2.1042

Report data Creative Commons License
This HTML file Creative Commons License