GENERAL INFO

Title: 000268343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO
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: -672.805577541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1355 -3.3710 -0.5157 4.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0824 -100.2569 -99.6042 10.2426 1.7244 -0.4888

JOB |

Energies

Energy Value Units
SCF Done: -672.805586028 Eh
Zero-point correction 0.277114 Eh
Thermal correction to Energy 0.292357 Eh
Thermal correction to Enthalpy 0.293301 Eh
Thermal correction to Gibbs Free Energy 0.234487 Eh
Sum of electronic and zero-point Energies -672.528472 Eh
Sum of electronic and thermal Energies -672.513229 Eh
Sum of electronic and thermal Enthalpies -672.512285 Eh
Sum of electronic and thermal Free Energies -672.571099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9499 3.4656 0.6130 4.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4308 -101.6419 -99.6780 -9.0022 -1.5946 -0.7766

Report data Creative Commons License
This HTML file Creative Commons License