GENERAL INFO

Title: 000138438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -866.606362918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5298 -0.1076 -0.1400 2.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1879 -128.7300 -120.6323 -5.8399 6.4087 -4.1314

JOB |

Energies

Energy Value Units
SCF Done: -866.606402708 Eh
Zero-point correction 0.369862 Eh
Thermal correction to Energy 0.390815 Eh
Thermal correction to Enthalpy 0.391759 Eh
Thermal correction to Gibbs Free Energy 0.316630 Eh
Sum of electronic and zero-point Energies -866.236540 Eh
Sum of electronic and thermal Energies -866.215588 Eh
Sum of electronic and thermal Enthalpies -866.214644 Eh
Sum of electronic and thermal Free Energies -866.289773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5332 0.0604 0.1217 2.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7205 -119.7838 -129.7325 8.5927 0.0509 3.0551

Report data Creative Commons License
This HTML file Creative Commons License