GENERAL INFO

Title: 000275880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173139
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: -672.758764222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8541 1.1008 -3.3026 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4725 -91.2141 -101.2649 2.0065 0.4565 8.4041

JOB |

Energies

Energy Value Units
SCF Done: -672.758724248 Eh
Zero-point correction 0.276708 Eh
Thermal correction to Energy 0.291728 Eh
Thermal correction to Enthalpy 0.292672 Eh
Thermal correction to Gibbs Free Energy 0.230419 Eh
Sum of electronic and zero-point Energies -672.482017 Eh
Sum of electronic and thermal Energies -672.466996 Eh
Sum of electronic and thermal Enthalpies -672.466052 Eh
Sum of electronic and thermal Free Energies -672.528305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 1.2701 -3.2058 3.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4211 -91.9401 -100.2327 2.1579 0.2685 8.6791

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