GENERAL INFO

Title: 000026240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 3
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: -864.705640477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7421 3.6689 0.5508 4.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0879 -107.9555 -118.0340 -6.7863 -1.2874 1.4519

JOB |

Energies

Energy Value Units
SCF Done: -864.705594890 Eh
Zero-point correction 0.354532 Eh
Thermal correction to Energy 0.375394 Eh
Thermal correction to Enthalpy 0.376339 Eh
Thermal correction to Gibbs Free Energy 0.301825 Eh
Sum of electronic and zero-point Energies -864.351063 Eh
Sum of electronic and thermal Energies -864.330201 Eh
Sum of electronic and thermal Enthalpies -864.329256 Eh
Sum of electronic and thermal Free Energies -864.403770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5935 -3.7757 -0.0222 4.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1496 -106.6508 -118.2452 8.4563 0.0166 -0.3886

Report data Creative Commons License
This HTML file Creative Commons License