GENERAL INFO

Title: 000037031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -634.732968896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5287 1.1532 2.7966 3.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2307 -86.4414 -88.1331 -4.3699 -8.2296 0.2042

JOB |

Energies

Energy Value Units
SCF Done: -634.732973448 Eh
Zero-point correction 0.272501 Eh
Thermal correction to Energy 0.286521 Eh
Thermal correction to Enthalpy 0.287466 Eh
Thermal correction to Gibbs Free Energy 0.231008 Eh
Sum of electronic and zero-point Energies -634.460473 Eh
Sum of electronic and thermal Energies -634.446452 Eh
Sum of electronic and thermal Enthalpies -634.445508 Eh
Sum of electronic and thermal Free Energies -634.501965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 1.0805 2.8469 3.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6182 -86.5817 -88.4143 -4.2226 -8.1947 0.0023

Report data Creative Commons License
This HTML file Creative Commons License