GENERAL INFO

Title: 000033041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -711.962180252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2100 -0.0623 0.2434 0.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3129 -95.2597 -100.1471 -1.8065 2.6572 2.2748

JOB |

Energies

Energy Value Units
SCF Done: -711.962172207 Eh
Zero-point correction 0.302962 Eh
Thermal correction to Energy 0.319505 Eh
Thermal correction to Enthalpy 0.320449 Eh
Thermal correction to Gibbs Free Energy 0.256968 Eh
Sum of electronic and zero-point Energies -711.659210 Eh
Sum of electronic and thermal Energies -711.642667 Eh
Sum of electronic and thermal Enthalpies -711.641723 Eh
Sum of electronic and thermal Free Energies -711.705204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2138 -0.0634 0.2398 0.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3403 -94.8525 -100.5289 -1.4354 2.7937 1.8816

Report data Creative Commons License
This HTML file Creative Commons License