GENERAL INFO

Title: 000264133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163357
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: -672.781458980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2086 0.1847 -4.4169 4.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3933 -91.0414 -98.7104 1.7217 -16.0438 -2.4690

JOB |

Energies

Energy Value Units
SCF Done: -672.781461114 Eh
Zero-point correction 0.274704 Eh
Thermal correction to Energy 0.290772 Eh
Thermal correction to Enthalpy 0.291716 Eh
Thermal correction to Gibbs Free Energy 0.230867 Eh
Sum of electronic and zero-point Energies -672.506757 Eh
Sum of electronic and thermal Energies -672.490689 Eh
Sum of electronic and thermal Enthalpies -672.489745 Eh
Sum of electronic and thermal Free Energies -672.550595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -2.9450 3.3285 4.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6669 -92.0940 -98.5700 -11.1335 11.3975 3.6174

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