GENERAL INFO

Title: 000146855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -714.386710823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9022 0.1423 0.5983 2.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7262 -98.6717 -108.1245 4.8576 -0.2000 -2.2015

JOB |

Energies

Energy Value Units
SCF Done: -714.386720342 Eh
Zero-point correction 0.347809 Eh
Thermal correction to Energy 0.365854 Eh
Thermal correction to Enthalpy 0.366798 Eh
Thermal correction to Gibbs Free Energy 0.301216 Eh
Sum of electronic and zero-point Energies -714.038911 Eh
Sum of electronic and thermal Energies -714.020867 Eh
Sum of electronic and thermal Enthalpies -714.019923 Eh
Sum of electronic and thermal Free Energies -714.085504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9151 0.0923 0.5434 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7224 -98.9090 -108.0903 4.8846 -0.4376 -2.3957

Report data Creative Commons License
This HTML file Creative Commons License