GENERAL INFO

Title: 000236582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.372148224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3572 0.2064 0.5528 2.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7846 -101.5092 -99.0018 -0.2549 -0.8665 2.1880

JOB |

Energies

Energy Value Units
SCF Done: -714.372123639 Eh
Zero-point correction 0.347548 Eh
Thermal correction to Energy 0.364456 Eh
Thermal correction to Enthalpy 0.365400 Eh
Thermal correction to Gibbs Free Energy 0.302509 Eh
Sum of electronic and zero-point Energies -714.024575 Eh
Sum of electronic and thermal Energies -714.007668 Eh
Sum of electronic and thermal Enthalpies -714.006724 Eh
Sum of electronic and thermal Free Energies -714.069615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2996 0.5247 -0.5822 2.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0776 -101.0862 -99.6481 0.5249 -1.0747 -2.2657

Report data Creative Commons License
This HTML file Creative Commons License