GENERAL INFO

Title: 000276489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177524
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: -672.776532448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3911 2.5646 -0.6623 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2343 -94.3457 -95.7631 14.9166 -0.9932 0.6704

JOB |

Energies

Energy Value Units
SCF Done: -672.776441000 Eh
Zero-point correction 0.278194 Eh
Thermal correction to Energy 0.292623 Eh
Thermal correction to Enthalpy 0.293567 Eh
Thermal correction to Gibbs Free Energy 0.236007 Eh
Sum of electronic and zero-point Energies -672.498247 Eh
Sum of electronic and thermal Energies -672.483818 Eh
Sum of electronic and thermal Enthalpies -672.482874 Eh
Sum of electronic and thermal Free Energies -672.540434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3602 -2.6933 0.1778 5.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2828 -94.8113 -95.5482 -14.9825 -1.8195 0.1588

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