GENERAL INFO

Title: 000264832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.875333679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1629 -1.0685 1.8788 2.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1966 -90.3390 -88.5845 5.6040 -10.2297 -2.5278

JOB |

Energies

Energy Value Units
SCF Done: -635.875328789 Eh
Zero-point correction 0.294225 Eh
Thermal correction to Energy 0.308703 Eh
Thermal correction to Enthalpy 0.309647 Eh
Thermal correction to Gibbs Free Energy 0.251633 Eh
Sum of electronic and zero-point Energies -635.581103 Eh
Sum of electronic and thermal Energies -635.566626 Eh
Sum of electronic and thermal Enthalpies -635.565682 Eh
Sum of electronic and thermal Free Energies -635.623695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -1.6539 -1.3881 2.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7179 -88.4073 -90.5180 -8.4125 -7.3347 2.4741

Report data Creative Commons License
This HTML file Creative Commons License