GENERAL INFO

Title: 000291971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181469
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: -672.740013737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9386 -1.7028 -2.6143 6.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4475 -96.2970 -95.3072 18.1083 -1.3214 2.7314

JOB |

Energies

Energy Value Units
SCF Done: -672.740010371 Eh
Zero-point correction 0.273547 Eh
Thermal correction to Energy 0.290183 Eh
Thermal correction to Enthalpy 0.291127 Eh
Thermal correction to Gibbs Free Energy 0.226674 Eh
Sum of electronic and zero-point Energies -672.466463 Eh
Sum of electronic and thermal Energies -672.449827 Eh
Sum of electronic and thermal Enthalpies -672.448883 Eh
Sum of electronic and thermal Free Energies -672.513336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8287 1.7818 -2.8022 6.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2574 -97.5027 -95.3759 19.2497 0.3961 -1.7837

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